GENERAL INFO
Title:
000058601
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38232
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 17 N 3
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:
-821.161461418
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.1279
0.4323
-1.3555
7.2685
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.7920
-106.1857
-119.7142
-1.3210
2.3983
-0.3214
JOB
|
Energies
Energy
Value
Units
SCF Done:
-821.161405591
Eh
Zero-point correction
0.298565
Eh
Thermal correction to Energy
0.316558
Eh
Thermal correction to Enthalpy
0.317502
Eh
Thermal correction to Gibbs Free Energy
0.251850
Eh
Sum of electronic and zero-point Energies
-820.862841
Eh
Sum of electronic and thermal Energies
-820.844848
Eh
Sum of electronic and thermal Enthalpies
-820.843904
Eh
Sum of electronic and thermal Free Energies
-820.909556
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.5201
45.8494
53.9465
67.0448
83.4630
94.9939
111.8803
122.8022
176.2831
187.5655
205.9614
239.7272
242.6984
274.0864
314.2108
328.9888
372.1120
393.8213
411.7706
434.3593
443.8868
471.9330
479.2127
508.4405
539.7058
576.7895
580.6349
601.2032
611.1182
638.5728
651.5887
688.7449
733.7707
744.9657
771.6721
775.0108
804.1758
836.8458
863.3367
872.1874
880.6613
924.1971
936.6116
963.6366
968.9469
990.2111
992.1231
1013.3153
1016.6056
1018.0113
1033.0725
1056.3971
1090.9261
1094.3727
1104.9328
1141.6576
1150.4471
1155.4761
1171.6541
1182.2281
1216.4392
1243.8861
1255.0416
1279.9320
1283.0992
1333.0701
1362.1758
1390.6025
1393.9319
1405.1062
1412.0022
1437.2986
1438.9517
1444.5478
1450.2682
1460.6530
1466.3170
1474.8733
1484.2633
1486.9932
1490.3095
1516.4944
1520.5226
1528.3456
1551.1591
1608.0218
1626.7962
1637.2564
2950.9651
2962.9868
2993.8726
3035.8051
3038.4085
3078.2326
3117.9577
3118.3430
3122.6735
3123.3118
3124.9247
3135.3322
3138.4756
3152.2846
3154.7395
3166.5745
3167.1480
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.1247
-0.6034
1.3079
7.2688
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.7965
-106.4791
-119.8686
0.6827
1.7294
0.1035
Report data
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