GENERAL INFO
Title:
000108830
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85730
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 F 3 O 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:
-991.082715738
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6077
2.0701
0.7382
4.2244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.2156
-112.7375
-111.3863
3.5464
-11.9649
1.7728
JOB
|
Energies
Energy
Value
Units
SCF Done:
-991.082689818
Eh
Zero-point correction
0.245547
Eh
Thermal correction to Energy
0.263405
Eh
Thermal correction to Enthalpy
0.264349
Eh
Thermal correction to Gibbs Free Energy
0.194310
Eh
Sum of electronic and zero-point Energies
-990.837143
Eh
Sum of electronic and thermal Energies
-990.819285
Eh
Sum of electronic and thermal Enthalpies
-990.818341
Eh
Sum of electronic and thermal Free Energies
-990.888380
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.4841
13.4286
18.7136
39.6934
50.2866
57.6006
111.5775
124.8181
158.0028
202.1547
238.6216
259.9984
287.1781
304.3791
316.0668
331.4064
381.3170
404.3904
425.9051
429.7084
465.3053
472.7920
500.2643
524.4738
576.2335
605.7675
613.4796
616.6072
679.9403
698.5815
702.7021
718.6278
744.8749
791.5756
803.1286
816.5113
849.2152
865.0055
878.7008
904.9106
919.0687
930.3371
961.0408
972.5056
981.5450
989.7298
990.2492
991.7342
995.0840
1011.3491
1027.7119
1047.2226
1054.7486
1082.5893
1106.5610
1135.9146
1173.0438
1189.8338
1190.8367
1197.5871
1202.1516
1214.3302
1279.5364
1297.4950
1301.6999
1321.4399
1335.2604
1383.8440
1391.6487
1430.8544
1432.7231
1444.8571
1449.6424
1482.9122
1485.5242
1595.0352
1600.0991
1615.0479
1620.7782
1649.8227
2950.2585
2959.1902
3026.9683
3033.9759
3113.8510
3127.6452
3140.5949
3145.0751
3146.1650
3153.8073
3165.2023
3166.7414
3177.2603
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5524
-0.0296
-2.2859
4.2244
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.2538
-111.4185
-111.6674
-10.7297
-1.2673
1.8467
Report data
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