GENERAL INFO
Title:
pyraclostrobin_CONF70_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233619
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H18ClN3O4
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:
-1660.54314112
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0971
2.5569
1.6714
3.2458
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.1726
-146.8172
-157.7501
-31.3451
-2.0700
-2.5252
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.54314112
Eh
Zero-point correction
0.345369
Eh
Thermal correction to Energy
0.370034
Eh
Thermal correction to Enthalpy
0.370978
Eh
Thermal correction to Gibbs Free Energy
0.287094
Eh
Sum of electronic and zero-point Energies
-1660.197773
Eh
Sum of electronic and thermal Energies
-1660.173108
Eh
Sum of electronic and thermal Enthalpies
-1660.172163
Eh
Sum of electronic and thermal Free Energies
-1660.256047
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.4344
19.7491
27.2769
39.6847
56.3779
56.6062
64.5693
83.5421
85.2845
90.3876
106.3384
136.5536
144.3124
156.3630
175.0909
189.6229
197.3846
218.2173
262.4874
275.2730
286.4992
299.8917
329.9505
332.4710
358.0102
381.3158
386.0676
403.9728
421.5828
455.6484
465.5218
471.6810
504.2649
521.5091
532.9390
549.4501
599.2464
610.0375
636.2333
642.3287
671.5073
701.0318
703.7335
717.6466
743.7588
751.8912
756.3398
759.0649
771.3418
788.5939
827.2916
841.2949
843.3402
872.3526
892.3934
927.0435
950.9220
962.8358
974.4082
983.8933
985.2222
991.2587
1009.0005
1012.6889
1020.8423
1022.2710
1045.6645
1067.5372
1074.4368
1081.5318
1097.9671
1120.0067
1136.2823
1137.2585
1169.0120
1171.5214
1181.7872
1202.3330
1206.0459
1209.5551
1215.5999
1250.6271
1261.5976
1284.4945
1287.7863
1310.7129
1320.3107
1330.1707
1338.4186
1347.3251
1391.7368
1414.0696
1427.8576
1449.6290
1455.3259
1464.7988
1465.4697
1471.6233
1472.9024
1476.2362
1480.0704
1483.5631
1494.9451
1519.3197
1523.2917
1569.1188
1613.6708
1619.2331
1628.8998
1637.9846
1674.9361
3030.0397
3059.4646
3069.9940
3109.1625
3125.7494
3140.9076
3144.0524
3169.2934
3171.1385
3181.2918
3191.1658
3198.4044
3199.7088
3201.0098
3211.9840
3214.1716
3259.4702
3274.4363
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0971
2.5569
1.6714
3.2458
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.1726
-146.8172
-157.7501
-31.3451
-2.0700
-2.5252
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.54314112
Eh
Energy
Value
Units
HF
-1660.5431411
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0971
2.5569
1.6714
3.2458
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.1726
-146.8172
-157.7501
-31.3451
-2.0700
-2.5252
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.54314112
Eh
Energy
Value
Units
HF
-1660.5431411
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0971
2.5569
1.6714
3.2458
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.1726
-146.8172
-157.7501
-31.3451
-2.0700
-2.5252
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.63261640
Eh
Energy
Value
Units
HF
-1660.6326164
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9409
2.5082
1.5014
3.0709
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.1907
-147.1635
-157.3649
-30.9638
-1.6311
-2.1656
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