GENERAL INFO
Title:
000117544
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89466
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 15 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:
-477.085391650
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3960
-2.7160
0.0114
4.3485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2680
-81.9927
-75.2348
3.5268
0.0276
0.0792
JOB
|
Energies
Energy
Value
Units
SCF Done:
-477.085405776
Eh
Zero-point correction
0.218074
Eh
Thermal correction to Energy
0.232327
Eh
Thermal correction to Enthalpy
0.233272
Eh
Thermal correction to Gibbs Free Energy
0.172724
Eh
Sum of electronic and zero-point Energies
-476.867332
Eh
Sum of electronic and thermal Energies
-476.853078
Eh
Sum of electronic and thermal Enthalpies
-476.852134
Eh
Sum of electronic and thermal Free Energies
-476.912682
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5293
42.2729
42.7360
53.2899
64.8734
111.2196
111.8647
135.4309
154.5774
161.6425
207.5682
252.3485
315.2522
350.3920
370.3848
476.3187
547.8747
614.9769
681.9580
729.9099
753.0209
798.3892
815.2912
815.7778
907.4634
924.1600
1011.3515
1026.0632
1030.6999
1041.1651
1072.0473
1088.0829
1113.3027
1113.5003
1130.4672
1137.3268
1212.5961
1215.4379
1249.4061
1256.0369
1266.2241
1291.6146
1294.1667
1308.8928
1343.9341
1357.4710
1368.9243
1400.9969
1440.9978
1451.7368
1464.1296
1467.2164
1471.3762
1474.6549
1485.9681
1487.2784
1637.1056
2959.9652
2987.0790
2995.2440
2998.6642
3002.9794
3006.0853
3006.9494
3031.6250
3046.6590
3057.6533
3064.2378
3069.8194
3091.1918
3108.1345
3131.4812
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4758
-2.6131
0.0058
4.3485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.2774
-81.6558
-75.2339
0.6184
0.0376
-0.0160
Report data
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