GENERAL INFO
Title:
000289536
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183329
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C11H15N
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:
-482.177718545
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7158
2.5508
2.2951
3.8364
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.4198
-80.9768
-71.8346
4.8634
1.3747
-6.7132
JOB
|
Energies
Energy
Value
Units
SCF Done:
-482.177746749
Eh
Zero-point correction
0.228377
Eh
Thermal correction to Energy
0.240423
Eh
Thermal correction to Enthalpy
0.241368
Eh
Thermal correction to Gibbs Free Energy
0.190253
Eh
Sum of electronic and zero-point Energies
-481.949370
Eh
Sum of electronic and thermal Energies
-481.937323
Eh
Sum of electronic and thermal Enthalpies
-481.936379
Eh
Sum of electronic and thermal Free Energies
-481.987494
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-50.2463
54.2241
72.5520
90.1901
126.7034
138.6363
206.5126
215.0818
250.9313
273.5086
309.7331
357.2055
386.4360
427.1033
435.4202
551.6851
577.6044
616.6262
652.8656
725.0341
751.7471
775.9515
806.4004
853.6884
893.2234
916.6837
922.5235
946.4538
952.0309
953.8245
964.1808
1004.3479
1011.0449
1029.6192
1048.7001
1071.4729
1109.7835
1127.7774
1138.8465
1165.0016
1169.2775
1224.8062
1241.7905
1257.0861
1277.0216
1283.1878
1293.1922
1296.6210
1321.9686
1350.0408
1389.5610
1429.0887
1460.1755
1465.1946
1474.2593
1476.9906
1483.8742
1643.0766
1657.8432
2178.7326
2966.1765
2975.9245
2980.6113
2992.5894
3016.6908
3022.8622
3052.6356
3073.2325
3084.1888
3090.3661
3097.4524
3100.2540
3138.8081
3173.1346
3195.8363
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6310
-2.1065
2.7612
3.8368
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.3873
-78.5370
-74.9724
4.4267
-2.2805
8.2874
Report data
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