GENERAL INFO
Title:
000053896
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35070
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 19 Cl 1 N 2 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:
-1150.56423414
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7628
3.1920
-0.4509
3.6742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.9571
-107.3122
-109.7886
11.3311
-1.4552
-2.6270
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1150.56428103
Eh
Zero-point correction
0.297297
Eh
Thermal correction to Energy
0.316139
Eh
Thermal correction to Enthalpy
0.317083
Eh
Thermal correction to Gibbs Free Energy
0.247371
Eh
Sum of electronic and zero-point Energies
-1150.266984
Eh
Sum of electronic and thermal Energies
-1150.248142
Eh
Sum of electronic and thermal Enthalpies
-1150.247198
Eh
Sum of electronic and thermal Free Energies
-1150.316910
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0243
29.9276
38.4658
55.6103
63.8056
67.6273
100.6038
133.1531
153.4656
181.7818
186.2656
209.9597
217.2173
226.6326
258.4798
283.6890
294.4282
302.0932
324.1062
356.4042
375.6952
421.8497
463.5095
477.4309
501.7209
535.5339
552.8799
587.8065
626.8464
656.6203
721.1908
743.0667
756.4153
791.3268
792.9361
797.1163
797.5875
841.9407
910.5321
915.3872
929.9332
986.5896
992.7099
1000.7172
1008.2831
1039.5782
1070.7354
1074.4807
1084.0116
1090.6376
1112.7257
1131.3595
1157.9469
1164.1012
1197.3431
1215.8741
1217.8749
1262.2294
1281.6252
1290.3033
1296.4592
1352.9502
1362.7284
1368.4693
1377.1573
1387.2453
1389.3868
1398.0321
1432.2327
1439.6271
1443.6812
1464.5775
1467.9627
1470.7995
1472.8304
1478.3221
1485.5083
1491.6424
1492.3478
1511.0469
1577.2805
1613.3279
1639.8159
2759.2545
2835.2180
2852.2388
2961.5079
2985.2280
2986.5421
3016.2861
3031.1669
3032.5852
3042.8104
3074.3908
3077.2885
3097.6327
3101.4825
3112.7642
3148.3748
3179.6057
3197.9298
3521.2000
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6210
-3.1323
1.0299
3.6743
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.3267
-105.6231
-111.5403
10.7041
-3.9698
0.7329
Report data
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