GENERAL INFO
Title:
000053506
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37247
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 16 Cl 1 N 3 O 1
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:
-1355.65301599
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5657
3.0115
2.2736
4.5631
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.8399
-130.7662
-138.9837
1.3360
4.3591
-3.2210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1355.65301014
Eh
Zero-point correction
0.293605
Eh
Thermal correction to Energy
0.313559
Eh
Thermal correction to Enthalpy
0.314503
Eh
Thermal correction to Gibbs Free Energy
0.244874
Eh
Sum of electronic and zero-point Energies
-1355.359405
Eh
Sum of electronic and thermal Energies
-1355.339451
Eh
Sum of electronic and thermal Enthalpies
-1355.338507
Eh
Sum of electronic and thermal Free Energies
-1355.408136
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.6692
46.4874
59.4326
63.8501
75.6437
87.6346
120.5084
144.9672
149.6389
168.1576
177.0362
196.6412
235.6776
244.5341
261.7251
266.7337
296.8895
316.2147
328.2518
351.2911
369.1583
397.1273
407.4305
418.1799
443.0656
453.7009
494.7105
524.1324
534.7199
557.5788
577.5432
615.6671
653.5736
661.4929
674.8026
699.1879
701.9513
725.6655
754.2512
786.6757
820.3330
829.1759
847.9836
858.3572
901.8179
911.4219
935.8390
943.5946
961.6087
973.6330
974.6191
985.5425
989.8175
1000.4945
1027.8603
1059.2155
1082.3966
1084.2427
1091.9791
1111.1261
1135.4616
1149.2353
1161.2054
1172.8237
1188.3685
1198.2482
1228.3420
1253.6480
1269.9777
1287.6441
1298.5342
1316.7193
1362.6116
1366.8748
1381.3466
1402.5498
1412.4349
1430.4799
1433.8678
1446.4838
1450.3371
1477.3319
1479.3907
1482.6903
1493.2810
1496.7478
1515.1695
1544.3464
1584.1353
1593.2724
1607.9812
1611.2323
2971.5524
2977.7637
3051.9925
3059.6622
3102.7206
3116.4146
3122.1259
3126.1025
3136.2472
3148.6504
3155.7418
3159.7190
3166.3990
3170.1073
3176.8432
3531.3954
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5694
1.5925
-2.3554
4.5634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.6797
-128.0240
-139.3167
4.2313
2.7310
3.5993
Report data
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