GENERAL INFO
Title:
000054078
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35005
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 32 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:
-1152.09712450
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6290
2.5298
4.1158
4.8719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.5847
-159.3075
-153.7295
-16.9067
-5.2088
-10.6838
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1152.09708630
Eh
Zero-point correction
0.487853
Eh
Thermal correction to Energy
0.516560
Eh
Thermal correction to Enthalpy
0.517505
Eh
Thermal correction to Gibbs Free Energy
0.424698
Eh
Sum of electronic and zero-point Energies
-1151.609233
Eh
Sum of electronic and thermal Energies
-1151.580526
Eh
Sum of electronic and thermal Enthalpies
-1151.579582
Eh
Sum of electronic and thermal Free Energies
-1151.672388
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.4489
21.5830
24.6717
33.3001
39.9944
46.4694
52.9175
55.8314
58.6334
69.7469
88.4979
98.8515
104.0963
113.8775
133.6029
146.0755
170.8313
202.5663
211.9585
220.9007
224.6595
229.7440
255.8643
261.1032
267.0481
274.9068
285.5103
297.7825
320.0204
328.8928
344.3792
367.1737
376.2939
378.2539
405.5233
420.7795
436.2928
453.1327
491.0017
498.5256
524.7394
529.5004
547.6420
609.0462
648.0933
673.7974
711.2785
741.3653
754.5434
756.3197
769.4759
774.1360
797.2102
810.8573
813.1501
830.4608
859.2590
864.9371
910.3570
913.1572
917.1482
940.5819
950.4116
956.5874
963.5541
967.6410
974.1720
990.3087
1000.7466
1003.5410
1009.4911
1026.8744
1047.2593
1060.4420
1064.9294
1067.6914
1084.2521
1091.0450
1103.4665
1139.0990
1139.7193
1146.9337
1152.2500
1157.2243
1173.0740
1177.2314
1188.1888
1193.2804
1206.0674
1212.1827
1221.6905
1222.7712
1248.6224
1253.6672
1260.3147
1268.1624
1280.4011
1284.7815
1292.1680
1296.2472
1307.9201
1340.5151
1343.3733
1345.9734
1350.5858
1358.3197
1362.6134
1369.8144
1371.6339
1378.1049
1385.1678
1397.2619
1407.8857
1412.1976
1428.9533
1450.5772
1454.5114
1463.5274
1464.4408
1469.9353
1471.4921
1472.2362
1475.9559
1476.2381
1481.5422
1483.2086
1485.3986
1488.0985
1498.2346
1518.8787
1569.1506
1594.2360
1615.0978
2880.6364
2908.1857
2920.8661
2940.8883
2953.2968
2963.0550
2967.5442
2969.7539
2974.1818
2974.5890
2980.8123
2985.7973
3000.4565
3006.6166
3020.5242
3025.2829
3042.4971
3046.3708
3053.0287
3057.8415
3058.4823
3065.9347
3070.6488
3074.3547
3077.4496
3133.3765
3148.8234
3164.7670
3176.8720
3453.6699
3577.4789
3579.4678
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5029
3.8153
2.9881
4.8721
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.0354
-161.8770
-147.5809
-19.3196
-0.1276
-8.0184
Report data
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