GENERAL INFO
Title:
000124524
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90763
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 14 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:
-725.694183854
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4335
1.6639
0.0540
1.7203
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.0481
-96.3754
-103.8655
-6.0698
1.2163
2.2499
JOB
|
Energies
Energy
Value
Units
SCF Done:
-725.694186816
Eh
Zero-point correction
0.246827
Eh
Thermal correction to Energy
0.261740
Eh
Thermal correction to Enthalpy
0.262684
Eh
Thermal correction to Gibbs Free Energy
0.202611
Eh
Sum of electronic and zero-point Energies
-725.447360
Eh
Sum of electronic and thermal Energies
-725.432447
Eh
Sum of electronic and thermal Enthalpies
-725.431503
Eh
Sum of electronic and thermal Free Energies
-725.491576
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-54.4395
27.4812
32.0080
39.5970
68.5448
86.8461
153.1369
174.2858
182.8840
221.1881
237.5027
270.4664
289.3195
312.3653
400.6926
413.0922
449.9226
478.7861
512.6954
538.3154
547.3117
598.4468
613.9613
620.1710
684.7705
695.4450
699.8384
714.2597
756.8494
792.9078
852.1616
855.9475
869.5312
928.0967
930.0650
937.7637
956.0493
969.9267
985.2722
989.2160
1006.6791
1012.0197
1017.4930
1033.1368
1046.8867
1049.9695
1084.8067
1111.2345
1157.0045
1173.8145
1193.9895
1220.9215
1240.3692
1312.2295
1320.2747
1358.0934
1384.6716
1385.6001
1392.7518
1397.2812
1434.5181
1434.7374
1462.3555
1467.8245
1469.4121
1473.2969
1478.6232
1511.7113
1564.9929
1571.8589
1602.8120
1604.5060
1611.4004
2983.2965
2984.6348
3062.8113
3065.0676
3091.6400
3115.7051
3117.9148
3132.5426
3139.2766
3145.8134
3159.3461
3170.3958
3184.9169
3516.5695
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3933
1.6742
0.0428
1.7203
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.8374
-96.5515
-103.8964
-5.6010
1.2247
2.1699
Report data
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