GENERAL INFO
Title:
000058668
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38202
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 16 Cl 1 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:
-1464.10070714
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2282
-7.6753
-0.1324
7.7741
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.1126
-145.3713
-141.5591
4.3122
0.9217
0.7835
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1464.10076330
Eh
Zero-point correction
0.297703
Eh
Thermal correction to Energy
0.318492
Eh
Thermal correction to Enthalpy
0.319436
Eh
Thermal correction to Gibbs Free Energy
0.246900
Eh
Sum of electronic and zero-point Energies
-1463.803061
Eh
Sum of electronic and thermal Energies
-1463.782272
Eh
Sum of electronic and thermal Enthalpies
-1463.781328
Eh
Sum of electronic and thermal Free Energies
-1463.853863
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.1439
35.8641
40.4412
55.6787
83.0389
87.6773
95.8008
118.9348
140.2450
145.5275
194.0154
210.2427
233.7947
241.3323
247.5446
273.8514
281.2623
290.9445
309.1501
336.8426
344.2126
370.9498
384.7178
407.9474
416.6289
435.3152
449.6399
485.8476
511.6255
522.9095
537.8236
567.4083
608.4400
618.7495
643.8437
655.7733
701.7643
712.4213
739.6019
740.9350
758.7221
771.3531
795.5749
798.7374
811.1832
830.8300
876.0326
901.3344
903.1071
949.8890
957.7517
969.4509
999.1405
1039.2986
1051.1537
1066.6004
1076.6954
1081.9421
1092.8613
1107.3763
1134.7443
1160.7277
1166.8430
1178.8778
1224.0266
1233.8804
1247.8900
1258.0221
1270.6994
1281.7278
1288.6169
1316.7180
1327.7522
1347.3992
1356.3708
1366.4260
1369.1042
1388.3183
1422.7811
1423.9830
1444.3424
1453.7797
1461.2029
1462.9217
1471.9466
1477.9292
1479.5572
1487.6879
1496.8075
1498.8106
1532.2844
1552.3092
1606.6449
1620.4020
1634.3705
2838.5597
2862.0524
2874.8115
2999.8997
3000.8405
3020.3417
3039.1492
3046.4530
3068.2616
3079.9485
3092.1329
3114.9008
3165.7527
3186.0529
3188.4849
3508.8476
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0110
-7.7690
0.2786
7.7740
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.1159
-147.5376
-141.6327
-3.6317
1.5019
-0.5319
Report data
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