GENERAL INFO
Title:
000054201
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34968
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 16 N 4 O 12
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:
-2119.36651430
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.0512
8.1816
4.3435
14.4199
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-208.9208
-237.8336
-247.9217
-39.8111
18.5379
-2.4555
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2119.36648818
Eh
Zero-point correction
0.390116
Eh
Thermal correction to Energy
0.427037
Eh
Thermal correction to Enthalpy
0.427981
Eh
Thermal correction to Gibbs Free Energy
0.314632
Eh
Sum of electronic and zero-point Energies
-2118.976372
Eh
Sum of electronic and thermal Energies
-2118.939451
Eh
Sum of electronic and thermal Enthalpies
-2118.938507
Eh
Sum of electronic and thermal Free Energies
-2119.051856
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6450
13.6166
17.5801
22.4469
28.0941
30.9095
32.3011
33.8885
41.7616
57.8975
63.4940
75.7631
93.0082
93.4440
95.0495
100.2883
118.0823
123.9345
131.8491
144.7357
152.1585
158.1959
178.3975
183.3618
186.1012
189.1996
205.9485
218.3221
227.0641
235.9555
245.7904
278.0702
286.4501
301.3130
324.3563
329.9804
338.6253
383.9480
391.3272
393.6563
402.6052
411.2796
417.7322
428.7974
429.7838
432.2948
438.6097
442.8066
454.8153
468.1390
511.2213
532.8292
540.0857
543.4524
555.6348
566.4007
583.6522
587.5288
594.3221
605.3090
611.0679
630.0304
648.0148
656.3791
660.8210
674.0108
679.5317
688.4546
700.1495
709.6418
713.8783
722.1652
729.1026
743.6585
746.6864
755.0115
767.0761
768.5901
777.2897
784.7223
813.5079
818.5384
841.2000
851.2156
864.1726
865.7657
900.6260
918.8209
924.3339
954.2069
963.1027
974.0610
977.0764
979.0606
997.8353
1009.7883
1014.6912
1015.3463
1025.5319
1066.4076
1067.1000
1077.6600
1084.9431
1110.4988
1123.4444
1137.1512
1149.6913
1151.8823
1157.3723
1167.2157
1168.0770
1185.9275
1196.6377
1205.0295
1221.1192
1224.9215
1252.2594
1259.5567
1268.3675
1282.5270
1300.6693
1319.1222
1320.2316
1323.6453
1339.6017
1372.4869
1374.3435
1375.4164
1382.5851
1384.0258
1414.2734
1415.8950
1431.4033
1439.9520
1449.4233
1469.3726
1470.4731
1493.2813
1494.8112
1496.8618
1535.4907
1545.4515
1573.2683
1574.3426
1583.7927
1597.4317
1614.8449
1619.8842
1621.0200
1646.2634
1647.6071
1648.7526
2978.0840
3065.2581
3074.7088
3129.8794
3141.8881
3164.0971
3164.7007
3165.6453
3169.9652
3183.3799
3184.5359
3187.6013
3190.4296
3190.8952
3527.3533
3528.4983
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.3639
-8.0938
-3.6448
14.4198
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-207.6048
-239.1936
-246.9342
38.2864
-21.7643
-2.5736
Report data
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