GENERAL INFO
Title:
000106707
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86410
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 19 Cl 1 N 1 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.58188506
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1616
-3.0289
-0.4271
3.7456
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.7942
-84.4867
-87.2597
-2.1080
6.9473
-3.7729
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1057.58189356
Eh
Zero-point correction
0.291804
Eh
Thermal correction to Energy
0.307530
Eh
Thermal correction to Enthalpy
0.308474
Eh
Thermal correction to Gibbs Free Energy
0.248227
Eh
Sum of electronic and zero-point Energies
-1057.290089
Eh
Sum of electronic and thermal Energies
-1057.274364
Eh
Sum of electronic and thermal Enthalpies
-1057.273419
Eh
Sum of electronic and thermal Free Energies
-1057.333667
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.9090
46.4970
56.2152
98.2413
102.5611
122.5754
156.8679
196.1693
230.2060
258.1136
271.1108
283.2284
299.9715
317.5603
340.8135
405.0593
406.1368
421.8449
438.3687
449.9857
489.9256
509.3103
550.7562
612.9312
616.6937
663.3161
696.9118
712.7696
778.3238
825.1866
828.8429
843.7399
860.9805
878.5694
915.2403
932.9828
948.3161
973.3904
988.8186
990.5782
991.1181
1014.9957
1027.6116
1045.1054
1065.8882
1083.4680
1107.2969
1127.1726
1167.7799
1184.4162
1196.1823
1197.8228
1211.4754
1221.8582
1233.4521
1256.8433
1288.9940
1304.5325
1335.2541
1343.4767
1354.5487
1365.9119
1387.5682
1389.7681
1416.1030
1436.7509
1442.2981
1444.3912
1449.9219
1467.3102
1469.7527
1476.0934
1483.7871
1488.5658
1502.6240
1591.9652
1609.7571
3013.8906
3021.6212
3024.1447
3026.5969
3028.3765
3068.9675
3090.3757
3108.5229
3120.2094
3126.3499
3136.7146
3141.1603
3151.1838
3152.1870
3154.1525
3162.0535
3163.3759
3178.8425
3486.5972
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3973
3.2016
0.1872
3.2316
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.9349
-84.0696
-87.2827
1.0403
-7.3229
-4.0562
Report data
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