GENERAL INFO
Title:
000066746
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39174
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 19 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:
-711.069661502
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9872
1.7764
-0.0155
5.2942
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.7414
-93.3311
-99.5084
12.5903
0.0232
0.0261
JOB
|
Energies
Energy
Value
Units
SCF Done:
-711.069664421
Eh
Zero-point correction
0.295247
Eh
Thermal correction to Energy
0.313068
Eh
Thermal correction to Enthalpy
0.314012
Eh
Thermal correction to Gibbs Free Energy
0.246824
Eh
Sum of electronic and zero-point Energies
-710.774417
Eh
Sum of electronic and thermal Energies
-710.756596
Eh
Sum of electronic and thermal Enthalpies
-710.755652
Eh
Sum of electronic and thermal Free Energies
-710.822840
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3096
27.3501
45.8888
48.1367
68.5363
83.9059
98.9045
106.8645
128.8475
163.8694
184.8522
214.0424
216.7094
244.6969
263.9854
297.3419
336.4731
369.1115
371.3550
393.0219
419.0883
484.6188
506.5737
509.3477
628.2782
643.4569
677.0653
737.2125
752.5733
782.3252
798.1463
800.7298
820.8542
823.5941
838.1313
851.5963
905.7355
943.4530
972.7346
981.7630
994.6044
1021.0965
1025.9248
1057.3659
1078.0887
1092.0579
1111.6277
1116.3237
1136.6742
1142.7003
1153.8936
1182.9572
1220.4782
1248.8067
1253.2689
1261.8253
1280.4165
1290.0742
1295.7073
1316.0045
1345.8507
1360.4057
1370.0993
1376.0491
1392.0729
1398.9626
1443.1906
1463.3816
1467.8244
1472.5428
1474.2289
1474.9832
1476.3576
1485.2957
1487.9593
1500.5113
1525.0313
1571.2573
1609.4172
1633.4832
2932.0943
2962.9721
2970.4276
2976.1136
2976.2685
2993.2153
3004.5337
3009.6453
3038.0425
3061.0007
3072.8967
3078.0805
3089.5151
3103.9433
3115.5603
3150.3351
3157.5437
3173.4332
3560.5192
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9603
-1.8502
-0.0165
5.2942
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.2269
-94.0750
-99.5083
13.0585
-0.0322
-0.0334
Report data
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