GENERAL INFO
Title:
000139010
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87277
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 11 F 3 O 3
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:
-1102.13260012
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7382
-0.9436
-3.7543
3.9408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.8662
-124.4445
-124.4880
26.2121
7.5332
-4.6156
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1102.13256850
Eh
Zero-point correction
0.226062
Eh
Thermal correction to Energy
0.244370
Eh
Thermal correction to Enthalpy
0.245314
Eh
Thermal correction to Gibbs Free Energy
0.177576
Eh
Sum of electronic and zero-point Energies
-1101.906506
Eh
Sum of electronic and thermal Energies
-1101.888199
Eh
Sum of electronic and thermal Enthalpies
-1101.887255
Eh
Sum of electronic and thermal Free Energies
-1101.954992
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.4484
31.5346
43.3935
58.9003
81.8543
119.4004
130.2490
141.9922
183.6272
207.6826
224.5480
235.2734
246.9179
271.8611
297.1998
308.9249
325.3153
350.8331
368.1232
418.0791
422.1063
436.6560
460.0730
497.9258
526.3040
536.5036
550.9539
595.2416
606.3312
616.7965
633.0053
670.4205
686.3315
706.1627
718.2548
753.5644
771.0271
800.1546
826.9090
868.5333
887.5159
929.4919
939.0627
947.3783
949.3635
962.7667
983.1158
988.9457
995.0658
1001.3647
1013.8474
1053.2582
1104.9251
1110.1727
1129.6644
1146.1550
1161.4179
1187.7523
1190.7565
1232.9220
1266.0465
1282.2030
1311.1768
1313.8094
1366.0269
1387.3242
1397.8516
1410.3205
1433.5997
1437.4751
1470.0895
1470.5221
1477.2710
1488.5562
1533.9791
1565.2131
1595.6573
1613.3564
1647.5045
2747.6303
2972.7924
3066.8274
3135.3983
3149.9972
3151.2920
3164.1668
3166.0717
3178.5779
3179.4225
3191.3631
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1602
-2.1928
-3.2705
3.9408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.7683
-119.6319
-121.7847
28.8605
-0.4096
-1.7263
Report data
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