GENERAL INFO
Title:
000063864
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40363
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 13 Cl 1 I 1 N 3 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:
-1554.62405554
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5487
0.5659
-1.3653
3.8442
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.1210
-175.8510
-172.9465
4.1799
-7.0701
6.6464
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1554.62419963
Eh
Zero-point correction
0.283670
Eh
Thermal correction to Energy
0.306336
Eh
Thermal correction to Enthalpy
0.307280
Eh
Thermal correction to Gibbs Free Energy
0.227694
Eh
Sum of electronic and zero-point Energies
-1554.340530
Eh
Sum of electronic and thermal Energies
-1554.317864
Eh
Sum of electronic and thermal Enthalpies
-1554.316920
Eh
Sum of electronic and thermal Free Energies
-1554.396506
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2294
21.5139
28.1164
40.9840
62.4354
67.3179
80.1957
88.0777
96.2014
131.5795
142.9931
156.7334
170.5433
176.6479
209.5041
241.9988
264.2924
276.0521
283.8220
312.0827
322.3302
374.5591
376.4776
412.5958
418.6084
440.0728
447.9668
471.3381
489.3566
521.2367
539.4861
547.6193
559.5062
569.6695
595.1892
616.5510
635.6997
657.9786
662.9395
680.4995
697.7690
707.7631
730.5789
742.5239
750.9100
776.4243
788.2746
810.8597
838.6509
846.7954
853.8749
868.2656
891.8653
906.9504
925.9685
955.2516
963.1783
964.5234
970.6443
987.2167
1000.1658
1006.1046
1014.4724
1021.4321
1041.9290
1043.1882
1049.3747
1072.1836
1101.9682
1121.4225
1132.1666
1168.3343
1173.7910
1202.6681
1217.0823
1227.5361
1231.1958
1240.5328
1262.9515
1269.5930
1293.5757
1319.0636
1342.2388
1362.0092
1379.9469
1387.9327
1410.0790
1417.6338
1428.6053
1446.7097
1447.9536
1452.2930
1473.9128
1544.4651
1557.4815
1571.6762
1576.0795
1586.2308
1593.9507
1603.9466
1620.8138
2999.4719
3079.8857
3139.2307
3140.9489
3155.6043
3156.0895
3156.5390
3168.5001
3175.5497
3179.0499
3179.5899
3184.5165
3199.5797
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4906
-0.4227
-1.5534
3.8439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.6172
-173.4140
-175.0644
-0.6391
-9.3662
7.7403
Report data
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