GENERAL INFO
Title:
000108723
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85797
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 18 Cl 1 N 5 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:
-1275.97293198
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2069
-0.3276
0.0067
2.2311
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.0858
-130.2470
-119.9990
12.7820
1.4271
-0.0722
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1275.97292468
Eh
Zero-point correction
0.297580
Eh
Thermal correction to Energy
0.316104
Eh
Thermal correction to Enthalpy
0.317048
Eh
Thermal correction to Gibbs Free Energy
0.249918
Eh
Sum of electronic and zero-point Energies
-1275.675345
Eh
Sum of electronic and thermal Energies
-1275.656821
Eh
Sum of electronic and thermal Enthalpies
-1275.655877
Eh
Sum of electronic and thermal Free Energies
-1275.723007
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-40.2595
33.8082
40.9291
49.5790
57.5661
78.3710
93.4465
149.5850
155.8473
181.6788
201.6604
216.1634
225.9043
239.1116
246.0313
279.0332
301.5190
310.0511
321.9043
335.7961
340.6449
367.2244
402.2902
416.7719
473.1731
497.0592
524.9645
562.5115
573.0732
598.5035
621.8060
663.3706
681.1915
713.6109
740.5874
748.3098
763.5746
770.4141
837.5548
875.4687
926.4632
944.3805
960.5160
1003.5126
1010.6701
1026.1868
1032.1095
1038.3582
1046.8811
1051.4841
1072.5380
1076.8362
1126.4771
1147.4177
1152.6039
1173.4977
1195.4209
1210.2698
1220.8087
1250.8552
1277.2444
1281.4818
1289.0166
1301.6045
1333.8090
1354.3107
1359.7568
1373.0903
1374.4836
1386.5440
1402.6494
1431.0785
1442.7403
1449.8260
1454.1997
1458.3774
1461.0723
1467.2003
1470.3234
1473.3489
1481.4074
1481.8095
1485.2179
1490.9181
1517.0550
1567.5705
1652.7452
2830.8094
2851.0193
2866.7886
2960.4157
2973.6691
2981.0721
2988.2392
3020.4768
3028.3195
3037.1284
3057.6618
3074.1378
3078.6847
3092.4453
3109.9710
3133.6909
3137.0465
3524.4672
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1720
0.4846
-0.1639
2.2315
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1949
-127.9429
-120.2318
-14.8231
2.3372
1.2571
Report data
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