GENERAL INFO
Title:
000295452
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/189841
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C9H11FN2O2
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:
-708.510321011
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2230
-1.4511
1.2817
2.2901
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.0872
-81.1625
-84.0285
-2.3566
10.3342
-2.8234
JOB
|
Energies
Energy
Value
Units
SCF Done:
-708.510296735
Eh
Zero-point correction
0.193379
Eh
Thermal correction to Energy
0.207142
Eh
Thermal correction to Enthalpy
0.208086
Eh
Thermal correction to Gibbs Free Energy
0.151226
Eh
Sum of electronic and zero-point Energies
-708.316918
Eh
Sum of electronic and thermal Energies
-708.303155
Eh
Sum of electronic and thermal Enthalpies
-708.302211
Eh
Sum of electronic and thermal Free Energies
-708.359071
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.8608
39.2082
64.6276
82.1276
107.2466
137.9108
187.6299
217.4161
251.0671
281.3777
284.8586
296.3428
365.6679
418.5725
444.1100
446.4165
506.2647
520.9352
548.4066
600.5250
639.5997
702.1651
711.7213
714.8315
757.0739
767.6304
827.1364
852.8361
860.3222
872.5081
938.3067
969.4664
986.5065
1006.1540
1027.7179
1070.1892
1081.2489
1118.3900
1156.2664
1168.8200
1172.3844
1221.9746
1251.2121
1271.8907
1309.5022
1328.0142
1355.9992
1370.5257
1384.7559
1426.9873
1441.5787
1464.7995
1467.9351
1479.8549
1521.2058
1590.7527
1626.9215
1646.7490
2996.0537
3010.5198
3078.8368
3090.5964
3143.3867
3161.4966
3180.2737
3197.9189
3521.8773
3556.8804
3558.1266
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2334
1.5823
-1.1042
2.2900
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.8241
-80.7102
-84.4078
3.2209
-9.8203
-2.4510
Report data
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