GENERAL INFO
Title:
000057608
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35889
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 20 N 4 O 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:
-1217.26613926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7708
3.2489
-3.6929
9.1967
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.0491
-160.4824
-169.5921
17.7063
-16.9021
5.5828
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1217.26611574
Eh
Zero-point correction
0.368463
Eh
Thermal correction to Energy
0.392216
Eh
Thermal correction to Enthalpy
0.393160
Eh
Thermal correction to Gibbs Free Energy
0.310405
Eh
Sum of electronic and zero-point Energies
-1216.897653
Eh
Sum of electronic and thermal Energies
-1216.873900
Eh
Sum of electronic and thermal Enthalpies
-1216.872956
Eh
Sum of electronic and thermal Free Energies
-1216.955710
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-22.7277
5.9252
16.4860
25.5888
32.9506
47.6243
63.2818
67.2070
99.7797
101.2202
111.0810
119.8410
123.5906
146.8179
199.9372
215.0800
237.2974
245.0510
266.4682
278.8858
289.8792
303.9609
327.9595
352.1496
361.3245
387.6527
413.7707
422.5274
431.0477
438.6733
489.9799
492.4066
539.5875
567.3536
574.5925
580.2961
596.4219
625.7213
626.2497
643.1153
668.3180
679.6065
696.6514
727.5726
732.1728
737.9622
749.4503
759.2246
778.3667
804.0610
807.3905
829.1969
837.2192
845.3543
861.8296
876.2698
882.7922
901.7659
920.8384
934.9185
945.9520
971.2984
982.1306
990.8284
999.4568
1004.4618
1007.2649
1030.1979
1048.1710
1051.6858
1061.9730
1076.4653
1085.0409
1090.6569
1124.7424
1138.4623
1168.6097
1174.8367
1189.4780
1209.8050
1221.0725
1223.5340
1231.5799
1261.7823
1275.4975
1277.7980
1281.7590
1303.0207
1307.1986
1316.4503
1329.0415
1344.6047
1370.4890
1375.3071
1394.2474
1405.0952
1419.3948
1439.3602
1442.3040
1448.8067
1461.6391
1469.8596
1477.1168
1477.7750
1493.3814
1495.4438
1505.3607
1531.9315
1567.8030
1589.9645
1615.9243
1617.2812
1635.0842
1638.0563
1734.6377
2976.3598
2977.4251
2980.6856
3001.3941
3039.7435
3041.2710
3042.5092
3054.9649
3064.1112
3086.2958
3105.1661
3110.2451
3136.1538
3144.0796
3158.9200
3160.3034
3163.5568
3164.7541
3546.7897
3550.7553
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7702
2.9310
-3.9518
9.1969
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.9458
-160.1006
-170.4314
17.6480
-18.0115
5.1759
Report data
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