GENERAL INFO
Title:
000064420
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40034
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 20 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:
-805.394965377
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5641
2.4345
-0.0192
2.8937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.9006
-114.5925
-114.5275
1.6599
-0.0522
0.0150
JOB
|
Energies
Energy
Value
Units
SCF Done:
-805.394972036
Eh
Zero-point correction
0.332526
Eh
Thermal correction to Energy
0.347391
Eh
Thermal correction to Enthalpy
0.348335
Eh
Thermal correction to Gibbs Free Energy
0.290305
Eh
Sum of electronic and zero-point Energies
-805.062446
Eh
Sum of electronic and thermal Energies
-805.047581
Eh
Sum of electronic and thermal Enthalpies
-805.046637
Eh
Sum of electronic and thermal Free Energies
-805.104667
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.7353
47.4328
69.6295
102.6467
157.8983
158.3843
228.5980
270.5900
289.3728
302.9017
350.2539
380.5051
392.6080
393.5372
406.7145
422.5657
433.6473
437.1311
464.5712
467.9352
590.1028
615.7841
636.0388
637.3884
685.1687
687.4075
719.5430
723.0213
755.5693
771.5269
800.0101
809.3091
815.2563
852.3591
871.9970
875.7870
887.4244
917.5381
922.4405
940.0690
949.0354
968.8510
971.1303
975.8775
979.0893
986.2470
1013.9666
1030.9786
1043.1553
1048.1095
1048.9200
1079.1386
1084.5827
1102.3156
1104.1506
1104.7592
1106.1730
1111.4704
1157.4913
1171.9568
1184.1437
1187.1834
1238.4667
1264.2229
1276.8252
1283.6265
1284.2242
1289.6210
1295.8740
1302.9610
1310.6849
1311.4751
1323.0009
1326.2458
1340.9773
1342.3267
1353.0669
1357.6475
1359.4341
1414.8833
1444.7911
1452.7391
1453.6459
1464.3453
1469.4986
1473.1573
1490.1552
1498.6623
1559.8797
1580.9804
1609.3933
2955.1172
2963.0643
2963.9030
2967.3679
2977.0820
2980.8752
2994.7813
2996.1245
3007.8340
3013.7170
3022.9971
3023.7615
3030.9918
3053.5381
3058.2507
3132.8383
3146.0313
3167.8812
3179.0344
3423.9032
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5842
2.4215
-0.0015
2.8937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.5182
-114.5463
-114.5276
1.7265
-0.0033
0.0131
Report data
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