GENERAL INFO
Title:
I1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/13327
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C8H16CuN4
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-730.850341693
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
28.2531
10.4260
22.8500
37.8030
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
106.4031
-29.4855
41.8681
50.9277
131.7923
49.5051
JOB
|
Energies
Energy
Value
Units
SCF Done:
-730.850341693
Eh
Zero-point correction
0.237159
Eh
Thermal correction to Energy
0.253899
Eh
Thermal correction to Enthalpy
0.254843
Eh
Thermal correction to Gibbs Free Energy
0.192754
Eh
Sum of electronic and zero-point Energies
-730.613183
Eh
Sum of electronic and thermal Energies
-730.596443
Eh
Sum of electronic and thermal Enthalpies
-730.595499
Eh
Sum of electronic and thermal Free Energies
-730.657587
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.2196
55.9125
60.1749
110.0025
116.0648
132.0023
141.5769
150.5834
166.8278
173.3072
193.2375
213.2184
216.7585
224.5418
254.9614
313.5905
314.8693
321.3382
324.2998
409.8252
434.9429
439.6732
442.4878
451.4220
476.6287
740.3107
740.8588
845.1455
854.4025
933.7220
940.3952
958.7997
965.2940
1045.9140
1055.2696
1101.5461
1108.7202
1112.9081
1116.9980
1117.4066
1125.5052
1137.5357
1142.9717
1148.0647
1155.9697
1302.5367
1309.7555
1367.3934
1370.9621
1406.0382
1406.9977
1409.0771
1413.7157
1424.2967
1431.4620
1432.0275
1441.4080
1450.9986
1454.0448
1456.9555
1463.4269
1546.9075
1550.4768
1624.5779
1626.1387
2970.7622
2971.5723
2972.0878
2972.6625
3055.4893
3055.6580
3056.0176
3056.1173
3057.7474
3058.2255
3058.8513
3059.4084
3079.2117
3081.0422
3093.2210
3095.2444
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
28.2531
10.4260
22.8500
37.8030
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
106.4031
-29.4856
41.8681
50.9276
131.7923
49.5051
Report data
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