GENERAL INFO
Title:
000059015
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37984
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-689.989084540
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6212
0.0730
-0.3069
0.6967
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1618
-72.0742
-100.2070
8.7880
2.5973
0.3191
JOB
|
Energies
Energy
Value
Units
SCF Done:
-689.989063273
Eh
Zero-point correction
0.286415
Eh
Thermal correction to Energy
0.302707
Eh
Thermal correction to Enthalpy
0.303651
Eh
Thermal correction to Gibbs Free Energy
0.242253
Eh
Sum of electronic and zero-point Energies
-689.702648
Eh
Sum of electronic and thermal Energies
-689.686357
Eh
Sum of electronic and thermal Enthalpies
-689.685412
Eh
Sum of electronic and thermal Free Energies
-689.746810
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.3043
50.4483
54.7992
77.5985
112.2318
120.1769
157.1502
179.0975
205.7622
233.5133
245.9481
260.7304
301.2198
304.3860
333.8119
363.7307
381.0406
422.4523
431.1050
443.0963
482.3615
494.1093
534.6090
577.8282
593.7792
602.4084
646.4028
709.1105
745.4303
762.2972
789.2267
804.7785
815.3891
821.1799
839.9767
849.5880
877.1207
891.0150
933.7365
942.7825
957.5850
997.6610
1033.3644
1045.1767
1071.3159
1095.7269
1115.9363
1127.4722
1134.1591
1138.1980
1185.1884
1210.0258
1220.9038
1242.7717
1252.3569
1259.9855
1283.1741
1301.8257
1315.7109
1345.8010
1365.5713
1370.2119
1383.5598
1395.2317
1396.6870
1428.5311
1459.0105
1460.4959
1462.9223
1470.4856
1471.3447
1474.9722
1479.8873
1493.3000
1560.8743
1594.1902
1632.2708
1633.6634
2865.4400
2942.7076
2952.5981
2975.2004
2995.0619
2997.3520
3037.3535
3066.0182
3092.0791
3092.3592
3103.5219
3134.4634
3156.1724
3168.6248
3218.9699
3444.3194
3573.7247
3616.4686
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6037
-0.1228
0.3245
0.6963
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.9915
-73.5161
-100.0517
-10.7674
-2.7788
1.0724
Report data
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