GENERAL INFO
Title:
000289952
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/182975
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C20H20ClN3O2
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:
-1547.43257149
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9391
0.6123
0.5091
3.0450
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.8127
-153.1221
-155.9519
4.2308
-4.7864
6.6176
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1547.43266061
Eh
Zero-point correction
0.362605
Eh
Thermal correction to Energy
0.385905
Eh
Thermal correction to Enthalpy
0.386849
Eh
Thermal correction to Gibbs Free Energy
0.308333
Eh
Sum of electronic and zero-point Energies
-1547.070056
Eh
Sum of electronic and thermal Energies
-1547.046756
Eh
Sum of electronic and thermal Enthalpies
-1547.045811
Eh
Sum of electronic and thermal Free Energies
-1547.124328
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6022
25.9426
44.9302
54.6962
63.6020
69.7685
71.9095
87.6734
97.4407
122.4827
128.9502
150.1719
153.3188
183.2568
207.1798
223.6438
263.9109
272.8282
279.5556
294.1364
308.0892
322.7257
354.6289
369.9964
398.9250
405.8342
430.9753
446.7141
464.5277
521.4000
549.2533
557.2241
567.5927
575.8720
577.9693
593.3412
618.4006
633.9261
656.7492
676.8751
685.1251
700.3364
707.6148
717.7618
746.5986
755.3017
757.4426
768.9062
783.3943
832.0318
853.2990
858.3825
867.2832
910.1337
913.8576
918.8758
932.2102
939.3319
951.4756
973.0232
978.5706
986.4659
990.9175
995.9843
1021.7736
1026.7922
1029.9567
1048.1892
1071.6077
1081.3246
1100.0025
1112.6851
1118.4739
1138.9576
1151.9575
1162.8648
1172.0798
1172.5233
1178.8168
1191.2829
1203.3752
1219.1156
1249.5567
1257.2037
1260.5537
1270.5420
1277.4844
1287.6366
1298.0855
1320.5353
1334.0728
1367.2905
1382.6598
1401.0040
1414.2227
1419.2844
1426.4501
1442.1685
1455.2727
1464.8765
1471.0450
1476.6540
1479.3058
1484.9938
1488.8897
1496.3250
1591.1621
1595.2411
1604.6709
1613.4483
1621.2062
1653.4545
2972.3840
2988.4540
3001.8528
3051.6886
3053.7254
3062.8010
3069.5719
3104.2572
3115.0935
3123.2313
3127.7600
3135.1009
3138.6346
3145.7554
3149.7963
3151.8739
3163.3337
3165.9749
3477.2262
3486.2719
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9819
-0.6115
0.0780
3.0450
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.2311
-156.7837
-154.3745
4.1726
4.9956
-7.6952
Report data
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