GENERAL INFO
Title:
fluoxastrobin_E_CONF23_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233754
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H13FN4O5
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:
-1274.66872260
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9388
5.1808
-2.5268
6.0814
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5791
-146.1061
-126.3639
-19.9124
10.6588
9.3979
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1274.66872260
Eh
Zero-point correction
0.277889
Eh
Thermal correction to Energy
0.299310
Eh
Thermal correction to Enthalpy
0.300254
Eh
Thermal correction to Gibbs Free Energy
0.226296
Eh
Sum of electronic and zero-point Energies
-1274.390834
Eh
Sum of electronic and thermal Energies
-1274.369412
Eh
Sum of electronic and thermal Enthalpies
-1274.368468
Eh
Sum of electronic and thermal Free Energies
-1274.442427
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.6384
41.8868
47.9661
58.7931
65.9266
69.7284
74.9458
105.2827
107.4058
128.2863
150.4083
166.5940
178.9131
209.2054
225.5240
248.3245
278.7992
293.8090
311.4661
317.2844
339.9645
350.8759
364.3126
395.5264
437.1249
460.5451
499.3306
514.9126
534.0798
539.7898
558.5497
572.2091
579.0993
616.9930
620.6778
627.1477
667.5801
714.5496
715.4817
741.0499
746.7709
771.8817
776.7060
801.7949
820.8337
833.6720
851.7149
892.4622
897.5977
914.2604
928.9374
955.1788
974.7737
976.2083
1010.4675
1011.3395
1043.3006
1052.7420
1062.7451
1066.8976
1096.8770
1122.5212
1129.2285
1143.1054
1170.1932
1178.6727
1206.7859
1212.0074
1213.2582
1251.5279
1263.9758
1274.4758
1291.9104
1295.5423
1318.6664
1345.0342
1363.4403
1394.5724
1410.8118
1429.7210
1460.4862
1463.0066
1465.2674
1477.3149
1478.0028
1482.8026
1494.2248
1515.4857
1586.6692
1609.6764
1617.5585
1635.1188
1647.8773
1652.7305
1662.2444
3035.3982
3053.6486
3086.2847
3113.8996
3140.4013
3147.6555
3151.8117
3180.7754
3190.2098
3199.4167
3206.8148
3224.5779
3541.2098
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9388
5.1808
-2.5268
6.0814
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5791
-146.1061
-126.3639
-19.9124
10.6588
9.3979
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1274.66872260
Eh
Energy
Value
Units
HF
-1274.6687226
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9388
5.1808
-2.5268
6.0814
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5791
-146.1061
-126.3639
-19.9124
10.6588
9.3979
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1274.66872260
Eh
Energy
Value
Units
HF
-1274.6687226
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9388
5.1808
-2.5268
6.0814
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5791
-146.1061
-126.3639
-19.9124
10.6588
9.3979
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1274.75769558
Eh
Energy
Value
Units
HF
-1274.7576956
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7697
5.0148
-2.5220
5.8857
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.7776
-145.4240
-126.1958
-19.9568
10.7184
9.0907
Report data
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