GENERAL INFO
Title:
000063956
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40300
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 14 N 4 O 2
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:
-1062.39378216
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0901
-2.2283
-0.0174
2.2302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3738
-130.2908
-143.4987
8.1213
0.2050
4.9852
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1062.39376939
Eh
Zero-point correction
0.285506
Eh
Thermal correction to Energy
0.304661
Eh
Thermal correction to Enthalpy
0.305605
Eh
Thermal correction to Gibbs Free Energy
0.235317
Eh
Sum of electronic and zero-point Energies
-1062.108264
Eh
Sum of electronic and thermal Energies
-1062.089109
Eh
Sum of electronic and thermal Enthalpies
-1062.088164
Eh
Sum of electronic and thermal Free Energies
-1062.158452
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.3033
22.6253
36.5836
52.8466
84.7604
93.9158
107.2231
110.8034
161.8566
199.9820
206.8583
229.5633
261.8360
292.2972
300.6610
308.3071
338.8875
363.3630
382.6792
401.0756
436.1369
448.1781
458.9292
475.8936
496.8341
523.5637
543.2713
596.0128
613.3306
628.3817
630.7540
649.8483
674.2657
682.0777
689.0322
698.6176
706.4592
766.2850
782.9712
785.2630
799.5613
843.0475
849.6080
861.8591
878.4656
897.3242
901.0190
927.2205
946.6141
970.9539
980.0885
988.8027
992.8111
999.6298
1003.3725
1007.7350
1009.4175
1025.4523
1033.3422
1049.2029
1059.0211
1086.4568
1101.7661
1150.4749
1164.1493
1170.8805
1176.4467
1191.7471
1218.6072
1228.2786
1255.3300
1287.1231
1301.7127
1318.3669
1328.6767
1379.0613
1386.2769
1393.5563
1406.2418
1435.2143
1436.3326
1452.3716
1452.6505
1458.8533
1463.8323
1477.1751
1492.2450
1531.6629
1561.5207
1563.5251
1587.5845
1611.9226
1617.9007
1620.4016
2983.8622
3028.9889
3066.2630
3114.6316
3134.7275
3135.0351
3136.0312
3145.6513
3150.4747
3157.0125
3165.5432
3166.4406
3175.0652
3175.3399
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1323
-2.2154
-0.2196
2.2302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.1015
-130.1989
-142.4635
7.8037
0.3533
6.1713
Report data
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