GENERAL INFO
Title:
000053948
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35040
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 30 N 2 O 1
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:
-887.439160781
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0618
-0.5680
3.8778
3.9197
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.4915
-127.7090
-128.5854
-1.5304
0.6130
3.2625
JOB
|
Energies
Energy
Value
Units
SCF Done:
-887.439132259
Eh
Zero-point correction
0.445187
Eh
Thermal correction to Energy
0.470114
Eh
Thermal correction to Enthalpy
0.471058
Eh
Thermal correction to Gibbs Free Energy
0.385126
Eh
Sum of electronic and zero-point Energies
-886.993946
Eh
Sum of electronic and thermal Energies
-886.969018
Eh
Sum of electronic and thermal Enthalpies
-886.968074
Eh
Sum of electronic and thermal Free Energies
-887.054006
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.8012
10.0142
21.0995
34.1792
41.2136
52.8868
63.9093
75.0216
90.0550
101.7618
108.0414
130.7645
145.1724
156.1704
168.1934
186.9089
201.7927
211.2075
226.8373
230.5432
234.5561
265.8269
272.4122
292.1573
308.4929
311.8847
331.4919
377.8455
424.9908
461.7450
463.7907
478.1008
515.0648
515.7609
531.2678
538.8919
592.8153
606.2657
677.6103
718.0674
730.9260
733.1242
760.7558
776.9689
792.8046
794.1998
818.4367
857.2985
897.6596
897.7619
898.3540
906.2131
928.2986
930.8928
944.7102
964.5423
974.0492
986.2049
1017.2273
1031.3413
1038.9194
1044.4911
1052.0679
1068.9832
1076.8484
1089.6659
1097.5625
1101.0804
1114.3070
1120.3737
1152.2323
1163.3702
1177.1531
1197.7953
1225.2760
1229.2280
1237.6009
1255.8675
1260.0963
1269.9582
1276.1580
1280.3469
1284.2719
1287.4358
1294.8665
1304.7302
1342.4035
1347.7092
1358.2737
1370.0824
1374.2498
1380.6830
1390.2895
1390.9053
1394.4714
1398.0234
1435.4074
1446.0155
1448.3789
1456.5656
1462.0175
1466.1323
1467.5903
1468.5672
1470.9234
1471.3906
1476.3239
1476.8059
1477.7310
1480.8624
1486.4382
1487.7764
1490.0323
1492.9986
1603.5761
1605.5849
1640.6321
2754.0890
2823.3460
2841.3273
2959.2855
2961.9228
2962.5509
2973.0958
2973.1942
2974.7427
2975.6316
2977.7077
3006.7326
3007.7203
3010.6218
3031.1037
3032.0708
3036.6374
3051.5657
3055.0677
3059.3996
3069.7969
3070.6084
3072.7104
3072.9022
3086.6548
3088.8884
3121.8515
3132.0974
3156.8707
3493.2910
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0486
-0.8802
3.8192
3.9196
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.4496
-128.2317
-128.1732
-1.2661
-0.3242
3.1253
Report data
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