GENERAL INFO
Title:
000117201
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89700
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 N 2 O 4
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:
-879.778616189
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2207
0.2006
-0.0736
0.3072
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.3011
-98.2581
-112.0185
4.5223
-13.6624
12.6002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-879.778586946
Eh
Zero-point correction
0.335005
Eh
Thermal correction to Energy
0.356138
Eh
Thermal correction to Enthalpy
0.357082
Eh
Thermal correction to Gibbs Free Energy
0.280809
Eh
Sum of electronic and zero-point Energies
-879.443582
Eh
Sum of electronic and thermal Energies
-879.422449
Eh
Sum of electronic and thermal Enthalpies
-879.421505
Eh
Sum of electronic and thermal Free Energies
-879.497778
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.5845
4.6803
18.9375
36.0240
49.2970
52.4708
67.0490
73.8603
80.7274
107.3389
111.7202
151.2515
173.0492
191.7140
213.5943
216.4336
232.3075
240.4406
258.6814
291.5752
300.0111
322.5676
339.6726
364.7494
403.5076
450.0437
474.4758
489.2068
511.0727
519.6666
531.6423
553.4394
619.0002
659.5361
661.2483
702.4434
705.1081
739.0778
789.3260
843.2785
857.2095
868.8037
882.0418
906.9310
913.9634
932.5362
939.4747
957.4798
969.1811
982.6206
992.3146
999.9433
1010.2291
1052.4332
1057.5472
1073.2630
1099.7771
1101.2287
1144.0547
1166.7098
1178.8318
1190.2767
1225.6513
1236.3143
1245.4966
1264.7324
1276.2403
1288.5418
1299.7478
1309.7049
1320.9089
1344.7337
1358.6077
1362.3661
1369.2315
1389.3098
1393.1871
1428.4605
1446.6423
1458.3915
1468.7287
1471.3648
1473.7569
1477.5494
1478.2620
1483.7407
1487.2729
1494.1629
1588.2046
1659.6006
1667.2910
1684.0418
2963.4302
2973.6168
2981.0579
2983.8086
2994.3797
3006.3071
3015.0766
3018.6519
3040.6811
3071.8540
3073.7741
3075.3960
3075.7333
3081.1138
3083.3136
3088.2969
3090.7407
3103.8628
3200.4474
3559.4231
3572.3387
3717.7524
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1613
-0.2476
0.0840
0.3072
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.3879
-99.9171
-113.2835
-5.1674
10.0681
15.3209
Report data
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