GENERAL INFO
Title:
000066150
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39634
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 19 N 1 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:
-597.810414675
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6516
0.5598
0.0758
1.7455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.4288
-85.1922
-86.5683
1.0402
1.9383
2.5932
JOB
|
Energies
Energy
Value
Units
SCF Done:
-597.810404509
Eh
Zero-point correction
0.285606
Eh
Thermal correction to Energy
0.300815
Eh
Thermal correction to Enthalpy
0.301759
Eh
Thermal correction to Gibbs Free Energy
0.241615
Eh
Sum of electronic and zero-point Energies
-597.524799
Eh
Sum of electronic and thermal Energies
-597.509590
Eh
Sum of electronic and thermal Enthalpies
-597.508646
Eh
Sum of electronic and thermal Free Energies
-597.568790
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.5193
33.9667
51.2861
72.0877
91.0501
99.9232
144.7918
188.4746
195.3489
231.2153
237.9258
268.4692
294.7542
316.3564
375.2759
413.8753
434.7843
469.5791
496.3687
504.5734
574.5636
610.3470
693.3562
737.1480
758.6327
788.5723
796.2763
801.6911
816.9796
830.3205
890.2678
916.1762
961.0843
969.2664
980.8797
985.2918
990.4648
1022.3829
1062.3774
1064.5883
1076.2605
1082.8830
1084.9249
1094.8563
1123.2313
1162.6709
1166.5568
1178.8478
1207.4895
1219.9965
1236.8747
1281.0002
1288.7715
1292.0706
1314.1480
1330.5062
1362.2424
1367.5529
1382.7341
1385.3219
1390.0685
1395.1058
1443.2062
1461.8852
1464.0547
1469.1026
1471.2322
1479.4348
1482.2493
1486.1270
1488.3607
1491.8143
1591.1868
1612.1371
2855.6170
2864.2373
2916.1295
2963.0840
2982.3932
2984.3743
3019.6593
3028.2125
3034.6004
3062.4576
3075.7332
3077.2914
3091.1992
3092.1358
3126.8355
3135.7057
3154.9822
3164.0999
3172.4488
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6501
0.5620
0.0919
1.7456
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1938
-85.2514
-86.5214
1.1270
1.9450
2.5977
Report data
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