GENERAL INFO
Title:
000066518
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39373
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 13 N 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:
-519.109923485
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5504
0.0000
0.0000
2.5504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.1314
-75.4099
-74.2209
0.0001
-0.0002
-0.0063
JOB
|
Energies
Energy
Value
Units
SCF Done:
-519.109923487
Eh
Zero-point correction
0.214358
Eh
Thermal correction to Energy
0.225571
Eh
Thermal correction to Enthalpy
0.226515
Eh
Thermal correction to Gibbs Free Energy
0.177257
Eh
Sum of electronic and zero-point Energies
-518.895565
Eh
Sum of electronic and thermal Energies
-518.884352
Eh
Sum of electronic and thermal Enthalpies
-518.883408
Eh
Sum of electronic and thermal Free Energies
-518.932666
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-27.7841
73.5551
78.9075
117.1304
131.8098
160.8290
227.7430
246.1932
275.5613
365.0018
393.1141
407.9935
418.3724
546.8376
587.0330
602.4767
616.3463
644.2871
693.8791
697.3171
713.0408
765.5854
780.6245
831.6564
852.2615
927.5926
963.4820
967.1222
980.3592
988.3745
993.0534
998.2245
1024.8242
1034.9916
1040.2319
1043.4978
1047.6356
1073.5854
1171.4168
1177.8914
1214.9221
1242.8100
1306.3086
1321.0040
1333.9780
1372.4661
1396.9788
1402.3017
1408.9803
1434.5465
1462.8528
1463.5528
1472.9266
1476.0525
1489.9313
1539.4289
1574.3010
1589.8808
1610.2011
2963.1409
2964.4253
3031.2230
3031.8799
3088.9038
3089.2032
3127.2051
3134.8768
3146.5235
3154.7960
3167.7453
3199.0941
3220.0364
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5504
0.0000
0.0000
2.5504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.0565
-75.4099
-74.2209
0.0000
0.0000
0.0063
Report data
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