GENERAL INFO
Title:
000292360
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/181212
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C21H30Cl2N2O
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:
-1921.53221545
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9507
-4.1990
-0.6725
6.5264
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.2025
-185.5045
-170.2499
-19.2458
-12.9724
2.8928
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1921.53209760
Eh
Zero-point correction
0.466498
Eh
Thermal correction to Energy
0.495049
Eh
Thermal correction to Enthalpy
0.495993
Eh
Thermal correction to Gibbs Free Energy
0.402169
Eh
Sum of electronic and zero-point Energies
-1921.065600
Eh
Sum of electronic and thermal Energies
-1921.037049
Eh
Sum of electronic and thermal Enthalpies
-1921.036104
Eh
Sum of electronic and thermal Free Energies
-1921.129929
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-19.6516
8.4239
14.9368
25.6394
32.4070
47.5064
55.5544
60.1898
61.9271
80.9064
93.7685
97.3299
103.1795
108.9644
117.8552
130.8745
138.4999
144.5012
153.8184
171.6463
185.2070
204.2626
220.6323
222.8677
224.2522
254.0183
275.9689
279.3006
303.0914
305.3843
315.3281
343.7632
370.7191
404.5244
419.7225
447.7846
463.5919
472.6371
491.2865
520.4671
556.9801
587.7813
604.9705
616.0406
661.5727
680.1225
699.8929
709.4263
716.9879
719.2248
725.3393
738.7808
762.7821
768.3461
800.0210
806.4647
807.2125
841.3456
860.0286
887.5239
890.2776
915.0474
942.5161
970.2133
975.6756
983.1942
990.9532
1010.5804
1011.6657
1018.8008
1033.4552
1052.1955
1060.6669
1066.2634
1070.5413
1077.7727
1077.9503
1080.0179
1082.9256
1099.8414
1122.1760
1130.4521
1134.4951
1169.6337
1179.9750
1199.5775
1201.9462
1207.0800
1215.7622
1233.0414
1234.5720
1245.9374
1256.8794
1262.4329
1274.0306
1275.6508
1282.5560
1286.9557
1289.4469
1292.5779
1293.6912
1297.3383
1314.4239
1333.5721
1346.4383
1352.7893
1355.6304
1356.3416
1365.1197
1388.3160
1398.2453
1402.4285
1440.2417
1458.7720
1459.3868
1459.5194
1461.4714
1463.2729
1464.0507
1467.9011
1472.9202
1475.6169
1477.2030
1479.6151
1484.0591
1487.9078
1489.3028
1498.1624
1562.3701
1579.7536
1590.4748
1661.6710
2948.4659
2948.7898
2950.2799
2951.4543
2953.2341
2958.1627
2963.5063
2967.8385
2971.2933
2975.4527
2978.3744
2981.6658
2985.0769
2989.4558
2990.8679
2997.2621
3007.4030
3018.6724
3028.4186
3035.5544
3041.9397
3059.4822
3067.5738
3070.0848
3078.6050
3122.4357
3165.3822
3168.2094
3184.9433
3241.6938
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8905
3.7693
-2.1149
6.5267
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-186.1825
-186.2642
-170.9460
-13.3379
19.1184
3.5369
Report data
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