GENERAL INFO
Title:
000109675
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85155
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 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:
-1302.75400097
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.9130
-0.0685
1.3217
13.9758
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-154.5215
-127.7285
-131.5082
13.2535
-4.5732
-3.3748
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1302.75398878
Eh
Zero-point correction
0.319648
Eh
Thermal correction to Energy
0.340696
Eh
Thermal correction to Enthalpy
0.341640
Eh
Thermal correction to Gibbs Free Energy
0.268403
Eh
Sum of electronic and zero-point Energies
-1302.434341
Eh
Sum of electronic and thermal Energies
-1302.413293
Eh
Sum of electronic and thermal Enthalpies
-1302.412349
Eh
Sum of electronic and thermal Free Energies
-1302.485585
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.2325
30.4683
38.8708
56.4633
81.5511
87.4888
91.2834
116.8099
122.9001
141.2921
168.3762
196.4898
200.4416
210.4140
216.5099
241.3660
247.7282
267.9279
304.3334
313.6411
355.5902
376.1283
381.7658
410.4007
420.7415
462.2508
470.5678
497.5664
516.4805
533.4755
542.1164
579.9268
591.5349
597.3524
648.1469
679.9741
719.9305
749.8253
757.4841
782.8625
787.5949
800.9647
803.4615
831.9760
838.0287
850.3566
884.8127
897.6021
924.2342
937.3419
942.5189
979.2087
983.6335
996.9475
1030.0064
1043.1571
1073.0514
1075.0745
1094.0612
1105.4503
1122.0157
1160.9614
1193.7205
1196.3651
1205.6280
1243.2286
1262.1979
1286.7493
1288.8927
1300.3655
1336.7997
1339.9680
1348.0761
1359.6143
1385.1342
1387.2334
1391.1976
1396.5090
1401.2065
1442.2058
1452.0452
1460.9976
1466.0027
1467.4306
1477.1202
1482.3931
1489.1085
1496.9817
1498.2099
1514.8978
1521.9489
1536.6281
1544.7340
1604.0263
1628.9143
2984.1798
2986.1836
2986.9469
2998.9635
3003.8613
3046.9140
3052.4635
3064.6310
3083.8542
3084.2577
3093.7229
3094.4281
3095.1069
3135.4975
3142.6076
3152.6685
3161.0787
3167.4609
3169.5118
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.9718
-0.1681
0.2839
13.9757
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.8827
-126.2837
-132.4923
13.6748
-0.0492
-3.3799
Report data
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