GENERAL INFO
Title:
000106043
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86539
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 27 Cl 4 N 1 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:
-2897.26716183
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8791
5.9602
-2.0366
6.3596
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.2653
-208.3173
-201.2377
4.9545
-1.9295
5.5810
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2897.26719049
Eh
Zero-point correction
0.433315
Eh
Thermal correction to Energy
0.466134
Eh
Thermal correction to Enthalpy
0.467078
Eh
Thermal correction to Gibbs Free Energy
0.362809
Eh
Sum of electronic and zero-point Energies
-2896.833875
Eh
Sum of electronic and thermal Energies
-2896.801057
Eh
Sum of electronic and thermal Enthalpies
-2896.800113
Eh
Sum of electronic and thermal Free Energies
-2896.904382
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1004
16.3965
18.0997
24.6702
32.8524
41.2656
46.7412
55.1392
58.4385
66.6617
73.1291
77.4185
80.7504
90.9895
103.6474
116.2738
126.2990
128.4841
131.5170
136.4196
155.5873
176.8232
193.3567
198.4239
206.9484
217.6342
229.4514
231.5487
239.5356
253.2526
257.0838
271.8861
289.2108
297.3140
316.3714
322.2767
347.2854
354.9954
366.0467
390.3820
409.8027
434.8810
438.6744
467.3598
521.7717
529.2820
552.4987
574.2474
611.5577
639.7292
645.6724
665.2152
698.7724
720.6575
724.4015
727.5187
738.0716
751.6546
764.6297
778.5439
784.8471
809.7789
832.3662
848.7212
871.5334
882.2664
886.0806
890.6583
905.9527
961.4916
985.0071
1008.0736
1010.8523
1024.5603
1027.0674
1041.3053
1063.1369
1074.8076
1078.4957
1082.6171
1094.0172
1111.3611
1117.4079
1125.8923
1150.9364
1187.2356
1190.4768
1205.6481
1214.7509
1226.9594
1237.4080
1251.6594
1264.1255
1268.8779
1272.4718
1282.2488
1286.7245
1289.7246
1293.0868
1295.9747
1299.0295
1312.0167
1327.4864
1335.4954
1340.7673
1347.5053
1355.0992
1356.6699
1362.2002
1363.7502
1373.5285
1389.6081
1390.1977
1419.7466
1455.4715
1463.0517
1464.9839
1465.3693
1471.0671
1472.8470
1476.1164
1477.4451
1479.0474
1479.2202
1483.6672
1484.9549
1488.8741
1490.3263
1516.4848
1545.4643
1572.2669
1663.8509
2950.8391
2952.5747
2957.2253
2957.7962
2965.5014
2968.5745
2971.2413
2973.4809
2973.5285
2975.4907
2982.9785
2990.5576
2990.9245
2992.2439
3006.7307
3008.0423
3019.7691
3030.0362
3044.9902
3045.3074
3069.2927
3069.8029
3070.6096
3073.0731
3073.3393
3076.6269
3505.9463
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3991
3.9778
-2.2966
6.3600
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-187.6583
-205.4929
-202.1848
-5.4247
1.4354
6.0174
Report data
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