GENERAL INFO
Title:
DMA_C2_33_product_MN15_def2-SVP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/251144
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Ahmed, Yusef
Formula:
C12H20Cl2N2Pd
Calculation type:
Geometry optimization Minimum
Method(s):
RMN15
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:
-1625.09283294
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5652
2.6187
-2.1766
3.7477
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.1578
-125.1849
-138.9063
19.7508
-6.3063
-11.6744
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1625.09283294
Eh
Zero-point correction
0.301514
Eh
Thermal correction to Energy
0.324472
Eh
Thermal correction to Enthalpy
0.325416
Eh
Thermal correction to Gibbs Free Energy
0.245052
Eh
Sum of electronic and zero-point Energies
-1624.791319
Eh
Sum of electronic and thermal Energies
-1624.768361
Eh
Sum of electronic and thermal Enthalpies
-1624.767417
Eh
Sum of electronic and thermal Free Energies
-1624.847781
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5315
16.5131
30.6626
34.9999
41.9822
57.4999
73.6101
93.1147
97.4998
109.3130
133.7721
151.6005
161.8190
165.2881
184.1259
187.3581
200.8346
227.3507
234.6817
270.7477
275.2016
287.9611
300.1257
326.9880
352.4319
382.8205
395.7201
412.5307
421.9678
434.2252
447.7710
449.5626
485.0305
527.7620
563.1848
667.0754
700.1788
732.8082
743.6646
823.3949
837.3579
856.6916
875.7454
920.6019
954.8751
977.0342
984.3053
996.4955
1020.8911
1023.3923
1024.5013
1026.2165
1032.8975
1062.1873
1073.8484
1087.7541
1101.9111
1126.7702
1140.7698
1183.1036
1214.3384
1264.3174
1279.6149
1288.1881
1314.2716
1322.2693
1335.5935
1369.4529
1389.6071
1403.5496
1404.9207
1413.9743
1415.8421
1416.8554
1421.1322
1426.3849
1434.1319
1445.7017
1457.8603
1465.1007
1491.0749
1595.7067
1701.0253
1734.5855
2475.3760
3006.1669
3016.7717
3065.6164
3100.9968
3103.5109
3116.1053
3134.4884
3157.8428
3171.7777
3175.4750
3175.5207
3180.0357
3185.5652
3211.9467
3213.6373
3214.9512
3220.9932
3284.3196
3293.8374
3313.7084
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5652
2.6187
-2.1766
3.7477
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.1578
-125.1849
-138.9063
19.7508
-6.3062
-11.6744
Report data
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