GENERAL INFO
Title:
ferimzone_E_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/276028
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H18N4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.700005793
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5304
-2.2285
0.7207
2.4014
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.2300
-111.0179
-108.8934
3.8511
-2.2969
-1.2210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.700005793
Eh
Zero-point correction
0.304316
Eh
Thermal correction to Energy
0.323283
Eh
Thermal correction to Enthalpy
0.324227
Eh
Thermal correction to Gibbs Free Energy
0.254965
Eh
Sum of electronic and zero-point Energies
-801.395690
Eh
Sum of electronic and thermal Energies
-801.376723
Eh
Sum of electronic and thermal Enthalpies
-801.375778
Eh
Sum of electronic and thermal Free Energies
-801.445041
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8869
28.5002
42.3101
60.0495
63.8860
80.3100
107.0783
113.6230
153.4622
166.4811
174.0429
178.0717
204.6614
215.4104
238.4213
265.5125
308.7459
344.5217
346.9667
400.1787
419.5842
473.2623
494.1535
500.9512
538.8551
555.3573
566.1262
572.6727
582.9463
629.7591
641.3566
656.1177
714.7746
746.1742
760.6705
779.4599
802.9511
824.0142
838.5913
884.2497
962.2707
967.6105
982.6482
1009.2573
1010.4920
1013.2585
1028.2408
1040.1105
1046.7738
1050.6761
1058.7160
1060.4870
1064.1219
1075.1784
1099.5785
1150.4839
1171.1634
1182.2633
1206.8600
1221.5021
1262.1050
1298.2183
1302.9920
1320.2365
1358.7640
1373.2789
1395.8988
1399.2649
1405.2489
1412.6753
1451.4773
1454.2811
1459.8827
1460.5837
1460.7338
1462.1969
1470.3425
1472.4505
1481.1316
1484.0379
1510.6256
1553.0560
1577.3810
1604.5695
1610.0323
1635.5760
1673.6052
3017.9090
3025.0508
3033.0894
3034.1783
3067.7814
3076.5718
3088.7459
3090.2466
3110.5213
3117.3475
3123.5966
3124.4899
3162.8027
3169.1053
3178.9795
3191.6356
3205.3490
3516.4077
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5304
-2.2285
0.7207
2.4014
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.2300
-111.0179
-108.8934
3.8511
-2.2969
-1.2210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.700005793
Eh
Energy
Value
Units
HF
-801.7000058
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5304
-2.2285
0.7207
2.4014
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.2300
-111.0179
-108.8934
3.8511
-2.2969
-1.2210
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.700005793
Eh
Energy
Value
Units
HF
-801.7000058
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5304
-2.2285
0.7207
2.4014
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.2300
-111.0179
-108.8934
3.8511
-2.2969
-1.2210
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.754567995
Eh
Energy
Value
Units
HF
-801.754568
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5889
-2.1511
0.7140
2.3418
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.5026
-110.7813
-108.7928
3.9375
-2.1822
-1.1910
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