GENERAL INFO
Title:
000071663
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/46285
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 24 Cl 2 N 10
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:
-2242.30767298
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0015
0.1456
-0.1267
0.1931
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-327.0543
-181.2955
-192.2946
-0.0224
-2.2218
-0.3887
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2242.30765489
Eh
Zero-point correction
0.434880
Eh
Thermal correction to Energy
0.465749
Eh
Thermal correction to Enthalpy
0.466693
Eh
Thermal correction to Gibbs Free Energy
0.366639
Eh
Sum of electronic and zero-point Energies
-2241.872775
Eh
Sum of electronic and thermal Energies
-2241.841906
Eh
Sum of electronic and thermal Enthalpies
-2241.840962
Eh
Sum of electronic and thermal Free Energies
-2241.941016
Eh
IR spectrum
Selected frequency:
.... select ....
Base
1.7795
12.4344
22.8015
27.6302
28.3191
36.8218
46.1582
48.3641
67.8294
94.0636
95.3866
95.6729
101.6965
124.8588
127.4136
151.8966
156.8981
183.9343
190.4498
193.4734
210.2234
249.3342
259.4130
259.9034
265.6993
314.8835
318.8994
319.4031
349.5475
353.3221
385.9231
387.8906
397.3556
409.0109
409.3349
430.1243
439.4015
446.0341
447.1601
449.6730
454.0751
454.7565
484.2289
500.2260
501.9919
517.5122
531.0002
532.0931
555.5747
569.2325
607.4319
622.2507
623.5268
625.8700
677.3827
677.5810
688.7104
689.1700
705.2297
705.3781
711.2545
711.7949
774.3749
774.7058
807.0270
809.1277
819.3455
820.2901
842.8261
843.2260
867.5908
897.9611
911.5443
942.5951
943.2626
955.5057
956.9170
957.6466
979.4409
981.6148
989.5534
989.6617
995.1803
1010.7700
1027.2336
1031.7373
1069.4531
1069.5379
1077.7747
1083.5866
1099.8846
1100.1061
1125.8048
1127.9922
1158.7946
1160.2325
1173.6838
1173.9594
1190.0088
1201.6313
1238.9446
1251.6592
1255.7555
1270.6063
1281.8103
1283.6246
1285.2824
1290.8365
1329.7599
1340.9819
1341.1915
1358.8856
1363.0942
1371.2241
1389.9363
1391.6432
1405.2782
1405.8534
1440.6583
1449.4908
1466.5453
1468.9504
1476.8992
1477.9205
1490.5112
1490.9875
1521.5985
1523.3690
1532.5566
1536.7308
1564.0571
1564.1846
1584.5210
1587.1657
1598.2107
1598.6285
1630.0414
1634.1893
2795.5384
2800.7942
2933.9311
2944.7357
2971.9829
2986.2127
3015.8776
3019.2430
3085.4672
3086.9806
3137.1806
3137.6145
3146.9426
3147.1910
3163.1739
3163.6928
3170.4709
3170.7019
3547.2709
3547.4183
3609.2446
3609.4357
3703.5297
3703.6646
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0045
-0.1491
-0.1226
0.1930
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-327.0858
-181.2664
-192.2750
-0.0923
-0.8637
0.0972
Report data
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