GENERAL INFO
Title:
000081463
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50041
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 19 Br 1 O 2
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:
-707.799816032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6425
0.9843
-1.5029
3.1954
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.1869
-111.9767
-111.4668
-0.9845
1.6586
-1.9529
JOB
|
Energies
Energy
Value
Units
SCF Done:
-707.799762352
Eh
Zero-point correction
0.295734
Eh
Thermal correction to Energy
0.314078
Eh
Thermal correction to Enthalpy
0.315023
Eh
Thermal correction to Gibbs Free Energy
0.244207
Eh
Sum of electronic and zero-point Energies
-707.504028
Eh
Sum of electronic and thermal Energies
-707.485684
Eh
Sum of electronic and thermal Enthalpies
-707.484740
Eh
Sum of electronic and thermal Free Energies
-707.555556
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-41.5330
7.4378
25.3909
36.6943
40.8240
55.1860
78.4061
87.1942
121.6926
125.7140
140.5756
144.4454
157.1992
225.6909
231.5559
257.1812
296.4249
323.0493
352.4322
379.1563
412.1706
415.2232
473.8833
501.7938
535.0991
606.3676
616.4403
698.0428
702.0167
718.8450
725.0489
757.3860
764.6909
821.1645
824.3734
839.3935
886.4938
890.6013
905.4798
955.7313
976.6182
990.6674
993.0319
999.9809
1028.4334
1051.5567
1057.2512
1076.7564
1082.3916
1090.5951
1109.1276
1112.8781
1122.5113
1155.0574
1187.8032
1192.6413
1221.7442
1227.7791
1266.0754
1269.1813
1280.4743
1287.8982
1291.7443
1294.0413
1310.8633
1342.9713
1353.4414
1361.6827
1366.2815
1388.0481
1393.6256
1435.3086
1460.4573
1461.0162
1461.1095
1466.8433
1474.3859
1477.6064
1482.2303
1487.0452
1575.9380
1594.3147
1655.2558
2950.2773
2951.1470
2959.3088
2967.8982
2971.9290
2982.5741
2985.5584
2993.7976
2995.5028
3014.4391
3029.0342
3036.1564
3061.4306
3068.5722
3071.0900
3161.4849
3167.0582
3181.2488
3212.6743
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6381
1.8025
0.0351
3.1953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.5030
-109.6029
-113.6410
-0.1304
-0.0514
-0.3439
Report data
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