GENERAL INFO
Title:
000057504
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35885
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 13 N 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:
-633.306601438
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6588
-2.0158
-0.0001
2.1208
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.7781
-84.8710
-99.2003
-0.4551
-0.0006
0.0005
JOB
|
Energies
Energy
Value
Units
SCF Done:
-633.306606573
Eh
Zero-point correction
0.233408
Eh
Thermal correction to Energy
0.246266
Eh
Thermal correction to Enthalpy
0.247210
Eh
Thermal correction to Gibbs Free Energy
0.194739
Eh
Sum of electronic and zero-point Energies
-633.073198
Eh
Sum of electronic and thermal Energies
-633.060341
Eh
Sum of electronic and thermal Enthalpies
-633.059397
Eh
Sum of electronic and thermal Free Energies
-633.111868
Eh
IR spectrum
Selected frequency:
.... select ....
Base
67.4948
94.4759
129.9906
167.2919
178.0349
179.8215
226.1120
250.8789
254.5869
301.0399
388.3428
390.5090
415.3529
456.5688
502.3557
507.4279
528.3787
531.5689
553.3513
560.2080
603.2510
638.3394
680.5346
734.7313
751.8823
781.5639
798.4513
830.4915
839.2435
849.6731
897.4515
913.3825
931.8646
957.1268
966.8615
980.4973
990.0374
1018.6614
1045.9972
1049.0079
1069.9648
1074.4711
1087.4255
1162.0135
1176.0753
1207.2715
1238.1725
1259.9549
1272.0825
1295.4870
1334.0168
1368.7429
1386.4990
1398.2799
1399.7392
1412.3623
1421.2366
1447.7107
1449.4991
1470.4049
1471.0611
1475.7080
1482.9092
1541.9048
1566.2195
1581.6810
1613.8959
1629.2410
2970.3403
2987.1734
3043.7588
3069.0995
3087.7364
3091.9861
3117.5712
3124.3313
3126.5708
3132.5952
3143.6414
3153.8517
3168.9078
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7693
1.9764
-0.0001
2.1209
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.7514
-84.9377
-99.2003
-0.0514
0.0006
-0.0003
Report data
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