GENERAL INFO
Title:
000065435
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38551
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 24 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:
-1182.58100270
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3005
-0.4433
-0.6058
5.3534
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.6938
-154.2956
-165.2555
-19.5477
-1.3259
-1.9239
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1182.58098940
Eh
Zero-point correction
0.419249
Eh
Thermal correction to Energy
0.442483
Eh
Thermal correction to Enthalpy
0.443427
Eh
Thermal correction to Gibbs Free Energy
0.363771
Eh
Sum of electronic and zero-point Energies
-1182.161741
Eh
Sum of electronic and thermal Energies
-1182.138506
Eh
Sum of electronic and thermal Enthalpies
-1182.137562
Eh
Sum of electronic and thermal Free Energies
-1182.217219
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8963
17.8490
26.2152
39.6302
49.5349
64.1446
66.9097
99.0363
113.2417
143.0578
157.9734
165.4222
207.7882
232.9145
243.3708
262.1362
271.1830
279.6029
286.0551
299.3773
343.5157
360.7989
383.8129
392.5930
408.2148
422.5330
435.0200
444.1593
447.1736
473.1549
505.3556
514.5605
529.6641
547.5451
563.8557
613.9917
619.5344
628.0396
631.0718
664.7305
680.4696
689.9460
713.4208
720.2973
728.0316
735.1074
755.5536
763.1869
781.1257
787.0529
814.1212
847.2930
871.9758
874.3545
879.7202
888.0945
906.9592
915.4131
955.3758
958.7459
962.8249
969.7610
974.5576
977.3356
998.6303
1020.9087
1029.5013
1033.5108
1049.3269
1055.9920
1067.0577
1082.1653
1088.6658
1100.7620
1102.8684
1119.1440
1146.1868
1155.3238
1165.8746
1170.5037
1172.4553
1196.2652
1200.5049
1208.5200
1222.9467
1231.2238
1248.7503
1251.9213
1258.0533
1274.6436
1287.3790
1303.6698
1314.5054
1326.2906
1335.0257
1342.8497
1344.9094
1353.0701
1361.4139
1371.1774
1379.7522
1381.3643
1384.7491
1388.1863
1398.9440
1418.4664
1446.2533
1449.4893
1456.5513
1457.0254
1464.5303
1468.0394
1478.5544
1481.5175
1483.2096
1483.7306
1496.1048
1577.1335
1577.9120
1603.7050
1618.1781
1627.6078
1654.4869
2839.6686
2849.5665
2861.6294
2913.2361
2918.0887
3001.2414
3007.1202
3026.3060
3051.0324
3055.3761
3060.4149
3062.4147
3089.7847
3119.2185
3120.4460
3125.9847
3131.1827
3147.5145
3147.6560
3156.6822
3158.8667
3167.8611
3175.6339
3554.0784
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2971
0.4668
0.6185
5.3535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.3801
-154.0019
-165.2753
20.0679
1.5392
-1.7663
Report data
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