GENERAL INFO
Title:
000110537
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88981
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 32 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:
-661.220299693
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0011
0.0005
-0.5558
0.5558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.4492
-107.3977
-102.8142
-2.6445
-0.0037
0.0090
JOB
|
Energies
Energy
Value
Units
SCF Done:
-661.220294877
Eh
Zero-point correction
0.440561
Eh
Thermal correction to Energy
0.462523
Eh
Thermal correction to Enthalpy
0.463467
Eh
Thermal correction to Gibbs Free Energy
0.386997
Eh
Sum of electronic and zero-point Energies
-660.779734
Eh
Sum of electronic and thermal Energies
-660.757772
Eh
Sum of electronic and thermal Enthalpies
-660.756828
Eh
Sum of electronic and thermal Free Energies
-660.833298
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1321
29.9047
41.2020
47.5247
54.4349
69.3918
69.7506
73.0746
74.0494
106.1963
119.1918
180.8132
181.4333
192.9975
193.4199
206.2764
212.1203
217.5972
251.4399
268.8390
276.4802
315.0080
317.9434
341.3905
390.9634
402.8363
419.2631
455.3044
468.6291
501.0892
548.0466
739.5994
741.1699
746.5851
748.5586
782.5637
817.1171
835.5431
859.0258
861.1185
872.9573
874.8307
902.7072
904.0642
907.7111
915.3771
998.6746
1018.4081
1026.3874
1039.1164
1054.9540
1061.8843
1072.6994
1081.9103
1092.1804
1092.2379
1097.3971
1102.0533
1116.3264
1126.3672
1151.1891
1192.1963
1192.7515
1198.3145
1240.2827
1247.7848
1253.4942
1264.0587
1268.2694
1269.8254
1279.6771
1286.4097
1296.6704
1298.3893
1310.4045
1311.5699
1331.9744
1341.8019
1342.6596
1355.2615
1359.8850
1368.7702
1370.4525
1374.8228
1380.5133
1385.9467
1389.1039
1390.2306
1459.4696
1460.2423
1462.2338
1465.1500
1466.6681
1471.0129
1471.8057
1475.1704
1476.0280
1476.9766
1477.2188
1477.7625
1478.5201
1481.1555
1488.1181
1489.2110
1490.0532
1490.8620
2842.3381
2842.4420
2852.3513
2853.8046
2874.6586
2875.9394
2971.6752
2971.8204
2972.3984
2972.5192
2977.1601
2977.3771
2985.7150
2986.0562
3009.5712
3009.6496
3015.7502
3015.9805
3028.9015
3029.0686
3038.8494
3039.6995
3044.5576
3059.6102
3067.0166
3067.3456
3069.9563
3069.9773
3074.0506
3074.1678
3085.9275
3086.0556
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0012
-0.5559
-0.0011
0.5559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.5152
-102.7966
-107.3322
-0.0061
2.7045
0.0112
Report data
This HTML file