GENERAL INFO
Title:
000111641
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88400
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 11 Cl 2 N 5 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:
-1920.93343010
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.6060
4.9361
-3.0066
11.2107
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-191.3402
-147.0793
-156.0278
-25.6680
23.2608
0.6448
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1920.93342873
Eh
Zero-point correction
0.239425
Eh
Thermal correction to Energy
0.261698
Eh
Thermal correction to Enthalpy
0.262642
Eh
Thermal correction to Gibbs Free Energy
0.183001
Eh
Sum of electronic and zero-point Energies
-1920.694004
Eh
Sum of electronic and thermal Energies
-1920.671731
Eh
Sum of electronic and thermal Enthalpies
-1920.670787
Eh
Sum of electronic and thermal Free Energies
-1920.750428
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.7674
15.1915
27.6551
34.3922
47.3971
58.1654
72.4994
101.9307
117.2267
127.7166
145.1308
163.0229
165.3181
191.0903
196.1138
207.6173
220.4533
254.7326
307.5762
325.3790
334.2150
360.8442
372.4535
394.2758
396.1406
422.6267
443.8655
462.3297
479.6067
509.0239
515.6619
533.4784
552.1191
576.4683
594.8498
603.5644
643.6823
675.4519
691.6507
707.6762
726.2743
751.3512
776.8582
805.8595
813.3049
840.1002
861.6069
864.7817
897.5759
916.6874
921.1684
927.6579
960.6559
1003.8513
1008.0451
1024.2483
1029.0393
1057.8979
1098.2080
1113.9792
1119.1246
1143.7537
1166.8687
1199.2242
1206.8687
1216.9675
1239.4863
1251.5349
1279.0901
1308.2055
1325.7317
1332.6222
1356.4970
1366.8054
1378.4083
1391.8364
1413.0987
1437.4634
1444.7578
1448.9671
1461.0991
1490.2698
1528.8513
1544.4045
1568.1011
1589.3191
1623.2432
2202.4142
2962.6370
3005.1380
3021.3101
3069.7868
3156.1538
3165.4257
3171.9605
3176.9890
3188.2613
3191.1832
3495.0880
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.6637
-5.0737
-2.5590
11.2106
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.9707
-145.4794
-155.6420
-30.8865
-20.2540
-1.0423
Report data
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