GENERAL INFO
Title:
000109408
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85397
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 28 Cl 2 N 2 O 2
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:
2 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1652.40644188
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7249
2.4789
2.1851
3.3831
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.0456
-88.4987
-94.6550
20.2944
-15.6925
-7.2977
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1652.40642433
Eh
Zero-point correction
0.405009
Eh
Thermal correction to Energy
0.427489
Eh
Thermal correction to Enthalpy
0.428433
Eh
Thermal correction to Gibbs Free Energy
0.351839
Eh
Sum of electronic and zero-point Energies
-1652.001415
Eh
Sum of electronic and thermal Energies
-1651.978936
Eh
Sum of electronic and thermal Enthalpies
-1651.977991
Eh
Sum of electronic and thermal Free Energies
-1652.054586
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.1960
27.9528
44.7836
56.0041
77.0008
82.8806
91.5802
114.8890
143.6197
153.9067
157.5533
168.3853
193.6329
216.9811
225.6952
242.8996
250.0830
257.4298
265.6769
282.7457
298.0015
316.3571
320.9530
341.2191
350.2449
397.4671
409.4501
434.5943
449.5149
453.3893
467.9004
472.6736
505.9712
517.1567
524.1427
554.5822
564.4233
682.4516
695.3404
738.8077
772.6644
805.9930
821.4864
822.4660
855.3357
865.1027
879.1658
885.0918
910.1268
919.4773
941.2258
963.1643
1018.3225
1023.1301
1027.7053
1031.0571
1056.8875
1066.7637
1080.6016
1083.9335
1108.8052
1114.3262
1115.5690
1153.3122
1163.4269
1165.2453
1202.1359
1207.7943
1211.1065
1216.8000
1253.2207
1256.1583
1266.7721
1267.8438
1293.7960
1304.2780
1326.4618
1339.4290
1340.9232
1347.9351
1360.2008
1363.6424
1369.7506
1394.5687
1396.0893
1401.0006
1424.6911
1432.2356
1437.9042
1438.4273
1441.2352
1445.3355
1449.6486
1457.2692
1461.9110
1464.6521
1476.3239
1478.0676
1481.8059
1484.4535
1491.7783
1492.9655
1503.0861
1504.9897
2948.5841
2968.4474
3018.4305
3024.6852
3025.1529
3026.8826
3027.9947
3029.9611
3030.3440
3033.0940
3059.8312
3060.0078
3088.3358
3099.3561
3104.3826
3109.3128
3140.1435
3141.6295
3143.1552
3145.2609
3145.5550
3146.3191
3147.1235
3148.5622
3163.3044
3165.4114
3467.6239
3476.0022
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1223
5.5389
2.3141
6.1069
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.1948
-90.9808
-87.3311
14.6763
-22.1831
-7.6740
Report data
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