GENERAL INFO
Title:
000119084
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89275
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 11 F 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:
-791.366188156
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7039
1.8104
0.0000
1.9424
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.1734
-98.1450
-116.5082
-4.4313
0.0001
-0.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-791.366176853
Eh
Zero-point correction
0.229283
Eh
Thermal correction to Energy
0.242552
Eh
Thermal correction to Enthalpy
0.243496
Eh
Thermal correction to Gibbs Free Energy
0.189627
Eh
Sum of electronic and zero-point Energies
-791.136893
Eh
Sum of electronic and thermal Energies
-791.123625
Eh
Sum of electronic and thermal Enthalpies
-791.122681
Eh
Sum of electronic and thermal Free Energies
-791.176550
Eh
IR spectrum
Selected frequency:
.... select ....
Base
65.9836
68.0099
131.9972
157.3544
159.2306
214.7407
263.9044
280.5583
295.7160
296.1945
357.6362
412.1256
430.2133
439.9264
493.3850
511.2682
511.5128
526.4817
570.7968
574.4518
581.8943
604.7720
645.5790
658.9760
698.9506
750.3650
758.8894
761.1965
781.9571
807.1774
809.0042
847.2492
861.6908
865.5499
888.1214
888.7571
919.6175
947.7954
958.1246
971.7337
986.5590
994.2820
995.0996
1019.2424
1034.9114
1044.6243
1101.2150
1146.9256
1163.5887
1174.8704
1179.5015
1217.0831
1232.3270
1247.2307
1257.4611
1285.4562
1324.3541
1341.5024
1390.3686
1394.6199
1406.9815
1416.9828
1435.6717
1441.7033
1455.8314
1481.3077
1502.6230
1555.0472
1565.5229
1594.4454
1617.4661
1627.6911
1641.0045
3122.0838
3122.6259
3128.1985
3132.7529
3138.2774
3144.6021
3152.3669
3155.2454
3165.3800
3168.9524
3170.9297
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7182
-1.8048
0.0000
1.9424
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2125
-97.9847
-116.5078
4.4432
-0.0001
-0.0002
Report data
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