GENERAL INFO
Title:
000113042
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87771
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 16 N 2 O 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:
-612.715062523
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4017
-4.0646
0.2283
5.9957
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.4795
-73.4790
-88.6890
10.7759
-0.2051
-0.2025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-612.715058863
Eh
Zero-point correction
0.251142
Eh
Thermal correction to Energy
0.266620
Eh
Thermal correction to Enthalpy
0.267564
Eh
Thermal correction to Gibbs Free Energy
0.207746
Eh
Sum of electronic and zero-point Energies
-612.463916
Eh
Sum of electronic and thermal Energies
-612.448439
Eh
Sum of electronic and thermal Enthalpies
-612.447495
Eh
Sum of electronic and thermal Free Energies
-612.507313
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.5410
52.2707
61.5690
79.7638
92.9336
94.7733
159.2742
164.1867
181.6551
238.7050
241.0481
257.0027
260.0877
301.0094
331.6419
351.4159
356.2859
455.5424
484.4826
498.7110
582.5642
584.0856
617.1541
631.0991
653.5563
714.9058
766.8549
790.2935
810.9794
829.9845
852.3934
885.8312
931.1425
959.6987
975.5730
987.8972
1014.4100
1038.2898
1043.9547
1072.0183
1113.7016
1147.1088
1168.8691
1197.2816
1211.3634
1244.0578
1264.9563
1283.1624
1313.0612
1357.6159
1382.6780
1386.9634
1393.9842
1395.9507
1414.5676
1448.9565
1450.4848
1468.9422
1474.2362
1476.5615
1481.8507
1482.2876
1503.3053
1514.5093
1533.3155
1599.6110
1622.8630
1633.4062
2924.0726
2943.5740
2957.6751
2983.4629
2991.4920
3007.5219
3076.1819
3082.6264
3092.2091
3093.1978
3097.1854
3122.7398
3127.0723
3205.3501
3534.7268
3588.4553
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3350
-4.1420
-0.0047
5.9957
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.6350
-74.3415
-88.6884
-11.3992
-0.1150
0.0034
Report data
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