GENERAL INFO
Title:
000110468
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89008
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 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:
-481.039258732
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9377
-3.8161
0.0005
4.2799
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.8036
-79.4807
-74.7803
-6.3124
0.1445
-0.0369
JOB
|
Energies
Energy
Value
Units
SCF Done:
-481.039243421
Eh
Zero-point correction
0.207549
Eh
Thermal correction to Energy
0.219362
Eh
Thermal correction to Enthalpy
0.220307
Eh
Thermal correction to Gibbs Free Energy
0.170759
Eh
Sum of electronic and zero-point Energies
-480.831694
Eh
Sum of electronic and thermal Energies
-480.819881
Eh
Sum of electronic and thermal Enthalpies
-480.818937
Eh
Sum of electronic and thermal Free Energies
-480.868485
Eh
IR spectrum
Selected frequency:
.... select ....
Base
72.8244
105.2596
146.7454
151.4236
191.8503
217.1745
242.7220
289.3944
309.9486
330.5114
341.9821
378.1201
390.8342
413.3467
483.4538
535.9181
536.0569
575.7125
592.9129
669.8213
763.5011
766.0177
774.4967
838.7719
889.7016
921.3142
929.1872
946.4441
966.0685
998.9748
1016.2375
1028.2327
1045.7235
1076.5981
1134.2273
1179.5701
1193.1446
1203.7424
1216.4348
1261.5134
1283.6626
1356.5502
1375.5801
1381.8209
1407.3291
1426.3947
1460.4690
1462.5453
1469.5373
1479.5772
1483.9542
1490.9661
1501.0081
1571.1600
1602.3518
2165.2591
2975.0237
2980.4590
2984.3460
3068.8197
3071.3435
3072.9788
3079.9088
3096.8990
3100.8469
3134.2497
3147.4235
3166.9583
3180.1250
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0275
-4.1551
0.0008
4.2802
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.5329
-81.9730
-74.7806
-2.0110
-0.0019
0.0040
Report data
This HTML file