GENERAL INFO
Title:
000058392
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35384
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-689.983993167
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3464
0.4025
0.4733
0.7114
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.0915
-92.8869
-90.9656
0.7417
-2.7670
-3.0287
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.983959968
Eh
Zero-point correction
0.285339
Eh
Thermal correction to Energy
0.302028
Eh
Thermal correction to Enthalpy
0.302972
Eh
Thermal correction to Gibbs Free Energy
0.238961
Eh
Sum of electronic and zero-point Energies
-689.698621
Eh
Sum of electronic and thermal Energies
-689.681932
Eh
Sum of electronic and thermal Enthalpies
-689.680988
Eh
Sum of electronic and thermal Free Energies
-689.744999
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2056
33.9798
39.3323
51.6952
66.7174
92.4419
132.7899
169.3325
197.9147
199.5650
215.2433
227.6858
236.8005
274.5131
307.6012
330.3089
398.7706
414.1086
428.7938
477.9840
493.8577
514.6555
564.8596
586.7418
643.8809
700.8220
707.3946
727.9765
741.2851
756.7797
820.3404
824.7280
860.0266
889.0023
900.8249
920.9143
926.9572
950.9948
961.8438
979.3686
985.9325
1019.8552
1023.1039
1046.2387
1055.4055
1083.7755
1085.2865
1107.3283
1149.5606
1156.9431
1169.5508
1198.5867
1209.8695
1224.7119
1249.7070
1286.4841
1296.8692
1306.1728
1316.8304
1343.7310
1383.6276
1390.5055
1395.4436
1403.6546
1407.0618
1468.5653
1470.6332
1471.9570
1473.7867
1476.1736
1477.9142
1486.8805
1490.1927
1493.7671
1504.2269
1585.6970
1622.4880
1674.3734
2958.2923
2972.5079
2980.9200
2992.2417
3024.7985
3037.5283
3040.2012
3053.1766
3055.0794
3075.4745
3080.1741
3082.1102
3096.2263
3096.4637
3101.8484
3107.4182
3131.8693
3581.1865
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2832
0.0627
-0.6500
0.7117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.8351
-88.9618
-95.1165
-2.5534
0.6240
-0.6010
Report data
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