GENERAL INFO
Title:
000110997
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88713
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 21 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:
-594.834418472
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7823
2.4679
-1.2977
2.8959
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.3889
-94.7458
-100.6580
11.9986
0.3721
0.6980
JOB
|
Energies
Energy
Value
Units
SCF Done:
-594.834417302
Eh
Zero-point correction
0.301164
Eh
Thermal correction to Energy
0.319677
Eh
Thermal correction to Enthalpy
0.320622
Eh
Thermal correction to Gibbs Free Energy
0.250480
Eh
Sum of electronic and zero-point Energies
-594.533254
Eh
Sum of electronic and thermal Energies
-594.514740
Eh
Sum of electronic and thermal Enthalpies
-594.513796
Eh
Sum of electronic and thermal Free Energies
-594.583937
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3653
28.6862
43.4893
50.5370
67.9866
70.0891
96.0032
98.7893
111.8133
128.8263
143.6528
151.1872
157.2200
189.1489
226.0536
227.7643
252.0880
283.6630
328.7846
347.4787
392.7206
455.6466
499.4365
567.9231
649.3745
721.8229
731.7209
736.1505
764.1788
800.1566
802.5892
832.2889
877.5830
888.8202
926.0790
989.6365
999.0424
1016.3174
1022.3860
1038.2769
1070.5214
1073.7241
1080.4185
1105.0374
1116.3198
1119.7760
1131.2084
1136.8332
1175.6511
1193.6401
1226.6402
1233.8732
1250.9119
1268.5559
1272.9271
1283.1372
1291.3098
1296.0085
1310.8439
1334.0622
1343.5037
1353.3488
1356.0869
1361.9893
1390.5828
1403.6176
1454.8064
1462.4001
1463.3701
1463.5762
1468.6961
1473.7859
1476.0235
1476.3978
1483.5252
1486.4372
1489.0501
1632.0139
2951.6096
2954.2112
2960.0452
2966.3492
2970.0578
2971.8121
2987.2426
2997.8434
2998.5168
3009.1170
3011.5850
3012.6931
3027.9758
3041.9586
3068.1726
3070.6204
3070.8883
3073.9962
3094.2486
3098.3771
3109.8525
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8854
2.2466
-1.5988
2.8961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.8837
-91.4630
-100.9884
10.3429
0.0031
-0.1799
Report data
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