WebMO Job Summary
389037: H2O water, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
H
2
O
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-76.4595265676 Hartree
ZPE
0.021271 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-76.435420 Hartree
Enthalpy
-76.434476 Hartree
Free Energy
-76.455901 Hartree
C
v
6.010 cal/mol-K
Entropy
45.095 cal/mol-K
Dipole Moment
2.0833 Debye
Server
class (390616)
CPU time
8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-76.4595140551
1
-76.4595265676
2
-76.4595265676
3
-76.4595265676
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
823.49026
27.46867834814
b
428.32280
14.28731072347
c
281.76704
9.39873677543
Partial Charges
Atom
Symbol
Charge
1
O
-0.544839
2
H
0.272419
3
H
0.272419
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
1620.4325
79.1792
2
A1
3806.4329
7.6325
3
B2
3910.1670
57.9276
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974