GENERAL INFO
Title:
000124362
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90865
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 24 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:
-1070.29482383
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5220
0.8020
-3.0187
4.7075
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.1041
-159.6131
-133.3104
6.4771
11.5001
-0.2925
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1070.29478264
Eh
Zero-point correction
0.381609
Eh
Thermal correction to Energy
0.405391
Eh
Thermal correction to Enthalpy
0.406335
Eh
Thermal correction to Gibbs Free Energy
0.324238
Eh
Sum of electronic and zero-point Energies
-1069.913174
Eh
Sum of electronic and thermal Energies
-1069.889392
Eh
Sum of electronic and thermal Enthalpies
-1069.888447
Eh
Sum of electronic and thermal Free Energies
-1069.970545
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0090
20.0400
27.6107
36.6869
45.6879
48.9382
69.6142
79.0000
85.0504
111.0912
115.2093
133.3243
147.3313
159.7144
177.2912
185.2988
220.8038
231.6414
249.8560
262.2091
278.2815
281.9973
300.1971
349.6245
375.6365
381.8225
417.0565
425.6745
446.1961
454.1731
495.2218
515.2924
533.1549
542.1841
551.9709
595.8938
654.4877
698.7969
716.9783
722.9848
732.2688
740.3204
759.8554
783.6782
787.9945
800.1849
847.9326
876.5872
887.7735
894.4556
905.8926
918.1133
965.8348
975.7241
989.3903
1008.8348
1012.4991
1015.6579
1035.4368
1056.9903
1062.9100
1072.7007
1077.6055
1089.8036
1105.4298
1114.3918
1121.0906
1144.4913
1162.8208
1182.7336
1194.1609
1202.7822
1224.9999
1228.0283
1245.2436
1248.3908
1265.8291
1269.0927
1277.7646
1281.2948
1285.6714
1293.3552
1301.9238
1309.4305
1322.0434
1330.5011
1342.3533
1347.0955
1348.8812
1354.0973
1368.3202
1380.6294
1384.6908
1388.7991
1399.1628
1434.1189
1454.9729
1457.1102
1462.3347
1464.5760
1466.3454
1472.3245
1475.7323
1480.5679
1487.3234
1613.7600
1635.5636
1662.2146
2949.3175
2953.6704
2955.2995
2963.9385
2966.8608
2971.4721
2974.8920
2982.8875
2989.7315
3004.4529
3009.2552
3020.3502
3026.3005
3033.8806
3059.5108
3059.5511
3068.1497
3070.2679
3084.4417
3096.5253
3167.6700
3523.5339
3548.1871
3578.8272
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5320
-0.8255
3.0006
4.7075
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.6108
-159.1744
-132.8404
-8.0869
-12.3961
-0.8503
Report data
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