GENERAL INFO
Title:
000148898
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87214
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 14 Cl 2 N 6 O 4
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:
-1861.38231725
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0209
5.3135
0.6405
6.1457
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.8194
-132.3640
-143.1067
-7.5587
-5.9122
-5.1052
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1861.38227175
Eh
Zero-point correction
0.248108
Eh
Thermal correction to Energy
0.270333
Eh
Thermal correction to Enthalpy
0.271277
Eh
Thermal correction to Gibbs Free Energy
0.189581
Eh
Sum of electronic and zero-point Energies
-1861.134164
Eh
Sum of electronic and thermal Energies
-1861.111938
Eh
Sum of electronic and thermal Enthalpies
-1861.110994
Eh
Sum of electronic and thermal Free Energies
-1861.192690
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.6510
15.6021
20.0952
36.0795
42.5806
47.6114
67.5727
74.2033
82.0502
94.5035
110.9254
125.0415
141.4465
177.1203
190.5598
206.2723
222.9779
242.5868
249.7247
281.6581
298.7328
311.6292
323.5599
338.3775
394.8199
408.3646
449.2826
457.8619
481.8400
510.7539
541.1650
659.4488
688.7026
693.6655
708.5105
710.6224
717.7792
732.1193
749.4221
780.9145
796.2834
808.2659
838.8201
879.8852
893.5800
926.3391
929.8817
1025.0198
1039.9477
1047.8286
1052.6577
1052.8272
1075.1810
1106.0844
1148.9043
1177.2536
1211.2673
1214.9044
1239.2678
1253.5095
1260.1607
1265.5807
1269.5438
1295.0944
1323.2022
1324.4592
1353.5938
1358.3497
1359.7519
1365.9649
1375.3479
1385.2771
1435.3405
1441.9517
1452.7077
1454.1952
1461.9489
1481.0553
1491.4342
1504.8478
1636.3814
1651.7550
2985.7487
3023.2634
3043.0935
3045.5053
3046.2678
3068.9260
3070.7350
3091.4582
3117.3309
3120.9065
3159.9051
3161.7841
3400.9631
3515.5468
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5174
-5.6056
-0.0578
6.1452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.5082
-130.0692
-138.4213
-9.9905
0.9311
4.7078
Report data
This HTML file