GENERAL INFO
Title:
000066304
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39534
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 11 O 1 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-727.306759403
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8831
4.4809
0.2061
4.8648
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.0175
-69.2456
-68.4679
11.8690
0.5814
0.0581
JOB
|
Energies
Energy
Value
Units
SCF Done:
-727.306756671
Eh
Zero-point correction
0.167574
Eh
Thermal correction to Energy
0.178691
Eh
Thermal correction to Enthalpy
0.179635
Eh
Thermal correction to Gibbs Free Energy
0.130490
Eh
Sum of electronic and zero-point Energies
-727.139183
Eh
Sum of electronic and thermal Energies
-727.128066
Eh
Sum of electronic and thermal Enthalpies
-727.127122
Eh
Sum of electronic and thermal Free Energies
-727.176267
Eh
IR spectrum
Selected frequency:
.... select ....
Base
45.1831
99.4512
117.1005
122.5603
148.3670
210.3365
218.8908
232.3084
297.5757
330.8171
393.0837
397.6984
491.2310
610.0857
621.8719
682.2280
685.6357
708.5477
762.8465
862.0883
889.7543
891.8080
902.6247
937.5419
968.6877
987.8174
988.3735
1010.2633
1016.9272
1024.3077
1080.9941
1091.2304
1173.2666
1186.3325
1306.7401
1314.8682
1329.2249
1379.1746
1424.9833
1427.7965
1436.8899
1439.3579
1449.9573
1465.4188
1588.2440
1597.0526
3004.3719
3006.1442
3112.1239
3120.0799
3123.7574
3127.0590
3132.6639
3133.6183
3135.8134
3148.6991
3164.4364
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8667
-4.4925
0.0045
4.8649
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.7710
-69.4157
-68.4756
-10.4879
-0.0030
0.0083
Report data
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