GENERAL INFO
Title:
000113054
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87764
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 N 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:
-575.565338552
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7072
2.2870
-0.7732
3.6273
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.4863
-89.8817
-88.3423
-13.3498
0.1592
2.5815
JOB
|
Energies
Energy
Value
Units
SCF Done:
-575.565327891
Eh
Zero-point correction
0.252199
Eh
Thermal correction to Energy
0.266940
Eh
Thermal correction to Enthalpy
0.267884
Eh
Thermal correction to Gibbs Free Energy
0.209075
Eh
Sum of electronic and zero-point Energies
-575.313128
Eh
Sum of electronic and thermal Energies
-575.298388
Eh
Sum of electronic and thermal Enthalpies
-575.297444
Eh
Sum of electronic and thermal Free Energies
-575.356253
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6124
45.1845
70.0933
77.2888
92.8814
113.2495
176.3431
196.2556
210.1707
219.1667
241.5973
303.5899
339.1870
353.5068
395.2993
405.5337
431.1974
450.3936
522.1180
531.0756
567.8028
609.1595
688.8008
693.9793
767.3645
780.0770
786.8097
829.3880
842.4503
859.9112
920.3414
937.7027
943.6116
957.0079
959.2468
978.2474
1025.9003
1072.5467
1077.5202
1094.4508
1098.6377
1152.2557
1190.4523
1192.8475
1202.7391
1204.4370
1265.7655
1282.0982
1290.7843
1329.5296
1342.1460
1352.4249
1378.9862
1382.7089
1387.7688
1394.5639
1437.8278
1462.8403
1464.8266
1469.2399
1477.0343
1482.0113
1492.3925
1497.6870
1513.1593
1580.5125
1627.0788
2200.2246
2981.0357
2981.5328
2984.1630
2987.1106
2993.5370
3028.1419
3036.2131
3042.1246
3077.8369
3079.9021
3090.1133
3093.5161
3121.0804
3141.9181
3160.5075
3166.9820
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9115
-2.1371
-0.3357
3.6272
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.7316
-87.7161
-87.9044
-14.5112
-0.9196
-0.3398
Report data
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