GENERAL INFO
Title:
000055746
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36957
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 27 Cl 1 N 2 O 3
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:
-1495.85560904
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8023
-2.3235
-2.4974
5.1081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-156.7723
-151.7427
-149.1170
-4.5133
-8.5265
3.9951
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1495.85557838
Eh
Zero-point correction
0.425406
Eh
Thermal correction to Energy
0.449415
Eh
Thermal correction to Enthalpy
0.450359
Eh
Thermal correction to Gibbs Free Energy
0.369379
Eh
Sum of electronic and zero-point Energies
-1495.430173
Eh
Sum of electronic and thermal Energies
-1495.406163
Eh
Sum of electronic and thermal Enthalpies
-1495.405219
Eh
Sum of electronic and thermal Free Energies
-1495.486200
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.7267
10.3961
16.6728
34.0060
46.2595
54.3014
69.4212
84.2398
95.4418
115.8881
133.5239
140.0732
157.5122
182.1854
185.1173
199.1200
227.2069
234.7476
244.5153
279.1883
296.9902
315.6308
329.0597
333.4567
341.8617
350.8948
369.1266
402.2945
405.5544
415.6550
440.0522
448.2236
464.2231
473.1409
498.6614
517.8637
531.5368
558.2699
595.1400
611.6325
623.4184
666.8754
681.4948
697.8011
712.0409
778.5245
801.8910
825.9568
828.1820
833.3566
845.0440
871.6000
885.3252
894.4245
912.6467
918.7862
926.8600
949.1704
954.6451
955.3600
958.7629
983.3574
991.4834
1000.4249
1022.5590
1029.7168
1040.7806
1066.9726
1071.8613
1081.6215
1097.7049
1109.1039
1111.3047
1126.1427
1133.4762
1153.5201
1169.6405
1177.7398
1179.4846
1199.5181
1207.3092
1219.2482
1229.3128
1235.5844
1248.2724
1265.8582
1274.8528
1291.4630
1301.2563
1318.4575
1327.9787
1338.3584
1341.0995
1346.2230
1348.7023
1358.4266
1362.4683
1364.8731
1373.0250
1379.7410
1384.9240
1389.5624
1394.2387
1405.5474
1432.8891
1442.1108
1448.5609
1452.3613
1461.3541
1464.5343
1466.3668
1475.6950
1477.0692
1478.3967
1481.9943
1488.5506
1502.1784
1584.9694
1605.5798
1677.5635
2816.0645
2831.2964
2872.4320
2900.1103
2960.3480
2962.5865
2967.1822
2978.1208
2981.2422
2986.5615
3000.5092
3022.0367
3023.7046
3029.9944
3033.9131
3035.8038
3041.4948
3053.0748
3074.9921
3078.7489
3085.8891
3088.9130
3108.3674
3156.0691
3161.1456
3175.1899
3181.0398
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5578
2.6457
2.5358
5.1077
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.1378
-149.8992
-149.6356
6.9766
5.7823
4.6929
Report data
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