GENERAL INFO
Title:
000066461
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39438
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 Cl 2 N 3 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:
-1702.04856422
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7603
-2.9485
-0.7266
3.5101
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-138.3462
-140.9850
-129.2967
7.3902
3.5589
-6.0028
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1702.04857395
Eh
Zero-point correction
0.287877
Eh
Thermal correction to Energy
0.308339
Eh
Thermal correction to Enthalpy
0.309283
Eh
Thermal correction to Gibbs Free Energy
0.235605
Eh
Sum of electronic and zero-point Energies
-1701.760697
Eh
Sum of electronic and thermal Energies
-1701.740235
Eh
Sum of electronic and thermal Enthalpies
-1701.739291
Eh
Sum of electronic and thermal Free Energies
-1701.812969
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1313
29.1179
35.5498
40.4324
52.0976
58.6018
86.4004
131.9283
145.2575
160.9901
170.7524
175.4546
190.9471
198.5347
224.3247
229.9720
246.1787
253.5656
320.7931
326.5277
362.8646
373.1793
380.6036
408.2923
446.5043
456.4926
497.2366
540.9127
593.6969
608.5561
641.2507
662.4871
666.4438
721.7162
730.1824
758.2497
768.1715
786.4640
812.4168
827.0223
847.4578
859.7260
870.1422
894.0050
908.7492
915.6829
948.6844
958.8960
977.6009
1000.3814
1023.8569
1032.5204
1070.0361
1083.3276
1094.1028
1112.7701
1115.7547
1119.9208
1136.7620
1164.3089
1174.6030
1184.5288
1208.8167
1238.6733
1260.0672
1266.9322
1269.3542
1282.0660
1290.8695
1308.6003
1325.2223
1337.2486
1351.4880
1358.5588
1361.2507
1375.2224
1391.8941
1393.1265
1426.7648
1455.3745
1463.0338
1469.6193
1471.3976
1477.0216
1481.2524
1492.3600
1563.9941
1591.8582
2957.5613
2963.5336
2974.9431
2986.7750
3005.6182
3024.1998
3033.7215
3052.9411
3071.7251
3074.7988
3098.9295
3165.5843
3181.5727
3185.0251
3243.6123
3254.3811
3547.1919
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2173
-1.1031
0.8696
3.5105
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.2977
-143.9645
-132.8614
-0.4673
-0.7308
10.1068
Report data
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