GENERAL INFO
Title:
000059196
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38048
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 24 N 2 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:
-997.071037232
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0559
1.9403
-1.2326
6.4774
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.0853
-123.0637
-135.6821
5.7434
-2.4385
-1.1576
JOB
|
Energies
Energy
Value
Units
SCF Done:
-997.071001638
Eh
Zero-point correction
0.392249
Eh
Thermal correction to Energy
0.414558
Eh
Thermal correction to Enthalpy
0.415502
Eh
Thermal correction to Gibbs Free Energy
0.336687
Eh
Sum of electronic and zero-point Energies
-996.678752
Eh
Sum of electronic and thermal Energies
-996.656444
Eh
Sum of electronic and thermal Enthalpies
-996.655500
Eh
Sum of electronic and thermal Free Energies
-996.734315
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.7932
12.4113
19.5466
25.5620
32.2306
36.1742
42.8488
65.4219
94.7866
106.8722
123.1022
147.0612
158.9815
186.5849
223.0549
238.4077
271.1552
283.7835
308.0244
316.6993
325.1346
337.3084
352.7903
372.6510
402.8713
409.8600
414.3098
446.4446
466.9489
483.6356
511.4253
555.8742
574.1607
592.3605
617.1628
621.8970
627.6620
635.4441
704.6608
711.4150
716.5081
739.7304
759.9051
794.0665
795.6611
815.4131
822.5923
834.5327
848.7477
856.3552
892.3977
910.0317
916.8393
920.9385
933.6034
934.7524
938.3357
978.1550
984.3552
989.5290
993.9408
996.1157
1015.7367
1026.4063
1035.5188
1080.3729
1082.0328
1095.7338
1107.3918
1124.4315
1126.1615
1166.7272
1171.5304
1176.7303
1177.7812
1187.5037
1208.9779
1212.7276
1215.8396
1226.6676
1245.0299
1278.5975
1285.2914
1290.0721
1302.9296
1303.8331
1312.6330
1326.1825
1345.9887
1356.1029
1366.0063
1370.1067
1379.9590
1387.3632
1438.2099
1438.5419
1448.3567
1450.7423
1457.6629
1460.0590
1477.0775
1479.5832
1482.9985
1496.2485
1511.7893
1585.8835
1589.6418
1609.8359
1617.7446
1633.8327
1648.2066
2935.1047
2959.0504
2971.2350
2977.0226
2978.5953
2995.9800
3008.4064
3018.8066
3034.5661
3054.7538
3063.3591
3071.4076
3119.0436
3119.5143
3120.5702
3121.6039
3135.4344
3146.1059
3157.4305
3160.8687
3164.3162
3531.5257
3574.1638
3714.5952
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0278
-0.9324
2.1796
6.4772
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.7244
-121.5871
-136.4220
-0.8187
3.0865
2.7631
Report data
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