GENERAL INFO
Title:
000065886
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39812
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 N 1 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:
-941.753831705
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5253
2.6981
2.6780
4.0961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.4051
-118.0972
-133.9914
-2.3717
-4.4989
-5.2809
JOB
|
Energies
Energy
Value
Units
SCF Done:
-941.753820529
Eh
Zero-point correction
0.377141
Eh
Thermal correction to Energy
0.396944
Eh
Thermal correction to Enthalpy
0.397888
Eh
Thermal correction to Gibbs Free Energy
0.330754
Eh
Sum of electronic and zero-point Energies
-941.376679
Eh
Sum of electronic and thermal Energies
-941.356876
Eh
Sum of electronic and thermal Enthalpies
-941.355932
Eh
Sum of electronic and thermal Free Energies
-941.423066
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.1921
55.9306
71.5102
86.5144
122.6257
136.2591
159.5664
183.6723
201.4167
204.1721
221.4361
242.4844
252.4694
270.5424
274.9471
285.8114
302.1274
337.1008
346.9328
360.5346
374.0123
389.9923
403.8352
431.3759
443.5370
478.4704
484.0149
509.0997
521.8751
537.6724
548.7497
566.6188
579.3261
600.5214
614.7255
627.4365
655.7186
700.0303
722.3490
737.0405
758.8100
769.7127
819.6851
825.8160
828.4041
835.9333
855.1422
884.3254
905.1101
925.3495
944.1204
947.4606
969.2645
979.6430
986.0552
986.9562
992.8645
1007.2817
1019.0119
1043.7019
1067.5854
1073.1920
1092.9268
1108.8533
1123.3045
1128.2737
1131.6943
1145.8981
1157.5516
1177.5866
1185.6380
1198.2313
1218.2928
1235.3500
1237.5890
1242.9594
1252.9437
1260.0911
1272.6735
1286.9554
1301.0230
1312.9508
1317.5072
1325.0694
1333.4810
1345.6876
1352.4677
1365.3074
1379.0268
1382.1123
1392.3256
1427.3613
1433.8863
1460.0543
1464.8404
1471.1877
1472.4514
1478.4302
1485.5759
1489.4429
1516.6325
1585.4857
1602.1924
1614.0527
1643.9874
1655.3946
2917.0592
2930.9546
2959.2801
2981.2677
2982.3238
2983.7407
2987.1997
2998.9022
3004.6883
3038.5661
3050.7489
3058.0316
3072.7590
3080.8233
3081.4579
3082.3637
3087.2028
3092.9748
3115.3732
3122.0698
3154.7815
3500.7667
3694.6344
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5297
2.6887
2.6851
4.0962
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.5484
-117.9577
-134.2337
-1.7901
-4.6581
-5.1798
Report data
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