GENERAL INFO
Title:
000113627
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87507
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 11 Br 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:
-362.456926526
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4895
-0.1579
-1.7364
3.0394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.4648
-63.6773
-72.2413
2.1941
-6.7090
0.6118
JOB
|
Energies
Energy
Value
Units
SCF Done:
-362.456947989
Eh
Zero-point correction
0.171646
Eh
Thermal correction to Energy
0.182150
Eh
Thermal correction to Enthalpy
0.183094
Eh
Thermal correction to Gibbs Free Energy
0.134134
Eh
Sum of electronic and zero-point Energies
-362.285302
Eh
Sum of electronic and thermal Energies
-362.274798
Eh
Sum of electronic and thermal Enthalpies
-362.273854
Eh
Sum of electronic and thermal Free Energies
-362.322814
Eh
IR spectrum
Selected frequency:
.... select ....
Base
59.3375
68.0545
87.0388
136.3364
171.6922
222.4139
270.0095
304.5960
343.8190
443.0153
458.1187
487.8450
507.0031
534.3730
603.0807
654.8037
730.9457
795.2574
809.9693
869.2108
899.0379
912.0131
977.9100
992.8602
1026.9413
1052.0310
1060.5467
1091.4011
1117.7380
1179.9827
1199.0009
1207.0268
1264.3515
1266.9369
1373.9120
1395.7076
1402.7688
1443.8086
1447.5150
1465.7162
1466.7312
1480.6450
1485.3666
1497.8425
1595.2385
1603.3570
2972.2989
2974.9083
3050.8026
3051.9463
3073.9474
3085.2870
3106.3840
3121.2142
3128.8909
3156.2992
3158.4056
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6886
-0.2774
1.3900
3.0394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.3317
-63.5016
-70.0639
-1.6417
-4.5231
-0.0530
Report data
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