GENERAL INFO
Title:
000106142
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86502
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 21 N 5 O 4
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:
-1347.52869918
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.4495
-0.4406
-4.7045
11.4681
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-240.1415
-162.2416
-173.3822
-6.3931
26.4185
-10.0561
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1347.52868618
Eh
Zero-point correction
0.384018
Eh
Thermal correction to Energy
0.412048
Eh
Thermal correction to Enthalpy
0.412992
Eh
Thermal correction to Gibbs Free Energy
0.319397
Eh
Sum of electronic and zero-point Energies
-1347.144668
Eh
Sum of electronic and thermal Energies
-1347.116639
Eh
Sum of electronic and thermal Enthalpies
-1347.115694
Eh
Sum of electronic and thermal Free Energies
-1347.209289
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1349
16.0986
23.3007
26.7391
32.4787
35.0443
41.3109
57.8455
67.2057
68.9198
72.6530
82.7166
91.5198
110.6362
138.9060
152.6874
160.4398
182.3928
194.1681
205.2474
218.7175
235.7983
267.1756
310.4902
317.6553
330.2955
340.2301
363.6977
367.7743
389.5796
412.5812
417.0724
435.0197
450.2829
465.5426
494.5745
495.6502
506.6968
535.4470
539.5671
547.5388
548.9915
584.4122
620.3018
631.5789
635.4621
649.2097
666.7090
701.8355
736.8171
752.6022
771.3122
775.1376
794.7835
806.4118
808.9326
825.4980
839.4637
845.1733
849.2687
872.8345
881.4031
898.9747
904.5790
963.0533
979.0262
985.4006
991.2214
993.2187
994.0553
994.5035
1007.0057
1013.5412
1027.1125
1035.2132
1076.6952
1086.0837
1090.9029
1099.8776
1102.0884
1122.2152
1125.8972
1140.1696
1163.2887
1167.8170
1195.0251
1207.4758
1214.2613
1236.8783
1246.6492
1260.6153
1262.4102
1266.5037
1285.9497
1309.0473
1321.0946
1326.1902
1338.5071
1347.4848
1354.4357
1357.4269
1367.1690
1374.2170
1399.4490
1400.7175
1404.3619
1427.4538
1439.0010
1441.5078
1444.0970
1459.1229
1463.0074
1472.6978
1482.6304
1483.2768
1500.0883
1511.0384
1547.0202
1579.9095
1599.3405
1621.4219
1644.4323
2198.3090
2990.0104
3000.6742
3001.6778
3008.0296
3015.1276
3023.1145
3054.1859
3061.6972
3078.6080
3094.8036
3097.9923
3105.1709
3117.1456
3147.8255
3155.2131
3162.1194
3166.6534
3170.4896
3175.5869
3184.6380
3188.6217
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.4947
-0.4966
-4.5969
11.4681
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-240.4910
-160.2139
-175.2531
-3.8011
-26.1435
10.7482
Report data
This HTML file