GENERAL INFO
Title:
000060257
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37297
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 24 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:
-731.606019938
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9511
0.7178
-0.1196
2.0824
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.6021
-84.2733
-102.7431
-11.5426
-5.0768
2.9022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-731.606046445
Eh
Zero-point correction
0.356350
Eh
Thermal correction to Energy
0.375510
Eh
Thermal correction to Enthalpy
0.376455
Eh
Thermal correction to Gibbs Free Energy
0.307497
Eh
Sum of electronic and zero-point Energies
-731.249697
Eh
Sum of electronic and thermal Energies
-731.230536
Eh
Sum of electronic and thermal Enthalpies
-731.229592
Eh
Sum of electronic and thermal Free Energies
-731.298550
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.5241
16.1393
36.5784
41.1399
57.4987
86.1782
92.6432
110.2488
126.8855
148.9998
173.0503
197.9799
224.2078
232.1007
239.6736
267.6162
277.6385
307.2664
318.6313
347.8182
358.9727
359.6303
390.1948
407.9134
423.3711
432.5471
466.3147
523.8844
544.8027
569.9806
637.2574
724.2558
728.7833
732.5044
759.7424
809.1059
823.7854
825.1025
827.5203
842.8036
895.3918
927.2505
948.9051
963.5274
965.1966
977.4841
1003.6849
1004.2920
1018.3889
1023.5597
1043.8694
1069.5744
1074.7832
1102.3072
1107.7880
1125.7096
1129.7856
1143.7210
1163.5532
1187.0161
1198.1511
1218.2175
1226.9626
1252.5654
1277.5374
1283.0183
1285.3305
1286.6710
1304.1986
1306.3693
1314.5046
1318.8496
1338.3029
1354.5006
1374.8628
1385.0573
1388.3910
1395.1097
1429.5001
1434.1387
1446.9706
1461.4446
1464.8926
1470.3942
1471.7721
1476.4879
1478.6362
1482.5649
1488.4884
1520.3147
1583.5036
1631.6638
1642.5449
2811.1884
2830.3311
2853.2607
2940.2159
2952.5514
2965.5247
2971.1728
2976.1340
2993.4087
3015.7038
3023.6395
3028.5950
3047.5061
3053.1769
3068.0948
3070.5309
3083.7311
3111.7951
3115.3754
3147.2155
3167.2692
3553.8254
3569.8423
3710.8739
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9981
0.5856
0.0067
2.0821
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.9746
-82.5325
-103.9870
10.6967
-4.2007
0.6906
Report data
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