GENERAL INFO
Title:
000117204
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89698
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 N 2 O 5
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:
-991.786603289
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6106
-0.3129
1.1636
1.3508
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.6307
-109.3607
-123.4739
-3.3505
13.5832
10.9548
JOB
|
Energies
Energy
Value
Units
SCF Done:
-991.786608245
Eh
Zero-point correction
0.323855
Eh
Thermal correction to Energy
0.345935
Eh
Thermal correction to Enthalpy
0.346880
Eh
Thermal correction to Gibbs Free Energy
0.268109
Eh
Sum of electronic and zero-point Energies
-991.462753
Eh
Sum of electronic and thermal Energies
-991.440673
Eh
Sum of electronic and thermal Enthalpies
-991.439729
Eh
Sum of electronic and thermal Free Energies
-991.518500
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.0516
14.0268
23.4550
47.3361
52.7321
60.7481
72.8762
74.7096
80.6412
104.8327
142.7489
156.3190
181.3299
189.7913
210.4953
228.8853
233.1835
242.5582
263.6546
295.4015
300.3334
321.9658
340.3910
348.1527
418.9838
475.6721
490.5731
493.1188
510.0747
552.3846
569.9488
598.2720
619.3683
628.3615
674.7491
688.5533
690.2679
704.6752
738.4180
756.4000
795.5917
811.2489
844.0113
862.2634
867.5902
870.0529
884.3671
895.2544
909.9727
933.2456
933.5331
958.6835
986.4853
991.7073
1008.2724
1022.6704
1039.7364
1052.8422
1057.5632
1070.4435
1100.0674
1131.4580
1155.3205
1165.2239
1177.4167
1215.3057
1223.8561
1235.7208
1237.7220
1246.3325
1275.7662
1297.9540
1310.3108
1318.4070
1350.5200
1358.0423
1365.7777
1368.2861
1389.9665
1394.1181
1457.9196
1467.7652
1469.6310
1475.3960
1477.9236
1479.7720
1484.2685
1487.8292
1492.6753
1520.1817
1588.5483
1622.6309
1655.9479
1686.3086
2964.4554
2974.0137
2981.3712
2985.7154
3006.6677
3014.1654
3020.9205
3039.6493
3072.0854
3074.1597
3075.3895
3079.6076
3086.9391
3092.5998
3224.9550
3264.5673
3279.0573
3558.2381
3559.0294
3716.8734
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6222
0.2565
1.1713
1.3509
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5528
-108.6062
-124.5338
-2.6964
-13.2771
-10.6285
Report data
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