GENERAL INFO
Title:
000054026
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35022
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 21 Cl 1 N 2 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:
-1264.95878856
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4860
0.6259
2.8222
3.2503
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.6843
-116.6049
-124.0622
8.6943
-4.5813
0.6373
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1264.95883191
Eh
Zero-point correction
0.329319
Eh
Thermal correction to Energy
0.349857
Eh
Thermal correction to Enthalpy
0.350801
Eh
Thermal correction to Gibbs Free Energy
0.277668
Eh
Sum of electronic and zero-point Energies
-1264.629513
Eh
Sum of electronic and thermal Energies
-1264.608975
Eh
Sum of electronic and thermal Enthalpies
-1264.608031
Eh
Sum of electronic and thermal Free Energies
-1264.681164
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.9393
20.0563
23.5351
39.4054
56.8231
63.3781
74.2207
81.8321
87.5313
128.4402
156.9580
158.1982
194.7217
208.1026
215.3091
236.3817
247.0298
263.7335
287.9462
294.8358
302.9366
313.3432
377.2455
389.8654
421.7492
452.7768
473.7409
505.2325
512.5345
521.6623
547.8947
549.2335
645.1063
650.3918
689.8176
736.8501
750.5888
770.6239
773.9994
796.8885
797.6567
815.3137
846.0936
880.4533
891.6005
919.8579
969.3475
988.9786
993.6708
1030.3058
1050.9294
1061.5741
1073.9054
1076.4704
1078.4301
1084.3133
1085.7155
1122.2548
1125.4645
1168.2372
1179.9089
1194.8886
1210.8401
1217.0656
1258.3137
1265.7458
1287.1471
1290.4758
1299.2012
1328.9823
1360.9277
1366.8995
1369.3571
1378.8210
1388.7519
1392.4317
1396.6937
1425.2501
1449.5509
1453.2420
1462.4281
1463.6866
1464.6514
1470.8928
1478.6761
1479.6758
1484.2231
1486.8313
1488.1523
1491.7549
1575.0133
1607.7773
1700.7548
2850.1212
2860.1995
2895.9261
2982.6608
2983.5962
2984.0413
3012.7854
3021.3865
3034.0748
3050.2006
3066.7749
3075.4715
3076.9991
3090.7495
3091.0565
3092.2530
3094.8958
3134.5488
3154.8679
3176.1970
3574.9564
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5914
1.0142
-2.6462
3.2502
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.0825
-115.7990
-123.8852
-8.1480
-5.4498
0.2027
Report data
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