GENERAL INFO
Title:
000112673
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87960
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 22 N 6 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:
-1478.95992706
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.7473
-4.7255
-1.6000
10.9499
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-272.6115
-178.5648
-195.1228
26.4131
21.1361
-12.9501
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1478.96002128
Eh
Zero-point correction
0.412555
Eh
Thermal correction to Energy
0.442628
Eh
Thermal correction to Enthalpy
0.443573
Eh
Thermal correction to Gibbs Free Energy
0.347139
Eh
Sum of electronic and zero-point Energies
-1478.547466
Eh
Sum of electronic and thermal Energies
-1478.517393
Eh
Sum of electronic and thermal Enthalpies
-1478.516449
Eh
Sum of electronic and thermal Free Energies
-1478.612882
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0650
17.4715
19.2819
28.0829
37.5868
42.5243
46.8516
65.5161
69.3006
82.3344
89.2237
103.1030
106.2073
114.4037
127.1482
150.0047
158.5921
163.3833
176.0347
181.7944
190.4976
206.7452
225.9654
247.0329
256.3992
265.6915
283.8947
309.7773
328.5285
362.6659
370.3219
382.0441
385.3533
414.5335
427.6581
435.3545
458.6800
468.7636
484.4777
503.5837
512.2495
515.4511
530.8817
541.6894
555.7347
578.7027
583.5202
599.6153
604.8302
624.1921
627.1559
649.5591
661.5631
667.0132
686.0265
711.1077
740.5551
756.8744
761.0141
771.2605
806.5122
825.3532
845.2507
849.1262
850.1708
861.0673
881.4842
899.4060
935.5162
942.8152
953.3457
982.5556
993.0838
994.2516
995.8302
1000.8642
1006.9607
1008.6342
1011.5034
1024.2661
1044.2679
1045.5326
1062.3235
1079.9494
1091.1045
1099.2747
1113.2446
1134.4502
1145.5776
1149.8157
1158.2285
1186.1146
1196.0279
1198.2428
1208.4059
1213.9536
1225.8748
1243.9843
1263.4596
1272.2990
1281.4259
1285.9434
1293.9281
1294.1142
1311.0692
1323.4696
1343.2143
1355.1125
1366.3888
1384.4836
1385.8490
1394.9368
1399.4737
1401.8089
1404.2503
1427.3202
1438.6507
1443.8783
1454.2090
1454.8377
1456.6701
1463.2749
1473.6934
1481.0524
1486.3036
1499.5363
1523.0033
1551.1728
1580.1112
1599.4186
1615.5347
1625.6304
1690.0368
2199.5768
2993.6390
3008.2543
3009.5553
3028.6179
3033.9129
3037.6061
3042.3962
3062.9995
3079.8249
3081.2759
3093.3070
3098.1036
3101.1303
3122.1719
3132.2076
3155.4856
3162.3998
3163.0479
3167.0893
3173.5219
3184.8437
3188.8736
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.0291
-4.3732
-0.4807
10.9516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-269.7718
-193.1738
-184.2609
37.1305
6.5207
-13.5950
Report data
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