GENERAL INFO
Title:
000112734
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87926
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 16 Cl 2 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:
-1907.31007397
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
11.8527
-1.8191
-0.4509
11.9999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-187.1208
-153.3324
-155.2786
-16.8622
-0.0852
-1.6153
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1907.31018166
Eh
Zero-point correction
0.297739
Eh
Thermal correction to Energy
0.320772
Eh
Thermal correction to Enthalpy
0.321716
Eh
Thermal correction to Gibbs Free Energy
0.240762
Eh
Sum of electronic and zero-point Energies
-1907.012443
Eh
Sum of electronic and thermal Energies
-1906.989410
Eh
Sum of electronic and thermal Enthalpies
-1906.988466
Eh
Sum of electronic and thermal Free Energies
-1907.069419
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.8684
17.0614
29.2235
41.1913
47.4551
55.4089
65.1571
96.0885
107.8954
110.5280
138.5916
160.9398
166.0251
170.2214
187.9983
200.8447
206.0981
230.5780
259.5413
287.3231
318.2060
331.4482
355.0219
377.8843
391.2304
425.0789
437.9661
456.6111
465.6360
500.6675
519.7010
527.4286
546.7794
551.0343
573.0386
630.4381
636.2005
673.4952
690.8641
696.6859
727.0002
737.2712
755.4433
777.9313
786.8676
792.9709
809.0852
838.1933
849.4565
865.6149
892.7367
898.1925
920.9788
968.2599
985.5768
988.9426
994.0768
1004.8536
1017.2780
1023.5764
1038.3379
1074.8195
1098.9079
1104.8405
1116.4967
1128.6258
1159.9659
1170.7964
1193.3925
1201.5187
1206.8832
1237.7898
1254.8183
1269.5981
1277.7525
1292.3569
1308.4080
1319.8016
1340.9358
1351.1322
1353.6288
1374.3404
1391.0223
1394.6127
1397.4914
1415.4228
1445.9125
1457.2421
1464.2621
1470.2711
1480.3732
1486.7844
1498.8156
1508.5231
1544.1581
1566.7973
1588.9392
1621.5403
2991.1110
3003.2272
3019.1561
3056.4444
3066.8168
3080.2886
3087.7510
3099.3619
3150.4663
3151.6103
3155.7886
3164.9074
3172.8046
3176.9466
3187.7834
3191.6036
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.6775
2.7347
-0.4334
12.0013
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.0812
-151.1658
-155.1966
-12.7868
0.3210
1.5339
Report data
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