GENERAL INFO
Title:
fluoxastrobin_Z_CONF8_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233737
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C21H16ClFN4O5
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:
-1965.37990804
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3554
-0.9687
3.0947
6.2606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2150
-168.9778
-181.5895
6.5346
-5.5898
6.7949
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1965.37990804
Eh
Zero-point correction
0.347831
Eh
Thermal correction to Energy
0.375179
Eh
Thermal correction to Enthalpy
0.376123
Eh
Thermal correction to Gibbs Free Energy
0.287731
Eh
Sum of electronic and zero-point Energies
-1965.032077
Eh
Sum of electronic and thermal Energies
-1965.004729
Eh
Sum of electronic and thermal Enthalpies
-1965.003785
Eh
Sum of electronic and thermal Free Energies
-1965.092177
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.8363
28.1003
34.3956
36.4826
40.4422
50.1825
65.1736
67.2200
79.0065
89.1228
107.7193
112.2981
128.0987
148.5707
156.8508
166.0211
178.4095
184.3673
222.5062
226.8447
243.2978
263.9124
274.6281
285.6468
297.9120
315.6320
332.1030
347.6558
362.2139
391.2686
395.7619
432.2804
451.8180
463.2227
490.3978
502.3728
507.5299
520.3662
530.5920
561.7658
571.2816
577.5539
586.9964
602.9525
616.6587
628.7732
656.2824
684.3703
695.1888
711.1733
729.3839
741.7929
753.0340
772.2541
780.5521
786.8940
814.5687
819.7829
834.2192
838.9686
853.1526
878.2953
889.3963
898.3323
915.5404
933.1027
956.5194
967.3620
974.3529
987.9791
1006.1109
1008.2310
1013.3708
1042.4132
1045.4390
1048.1637
1057.6582
1064.1636
1075.5257
1101.9544
1122.4307
1125.7341
1140.8194
1172.4481
1177.2394
1179.8401
1187.2408
1212.0375
1213.7303
1254.4957
1255.4097
1263.2603
1283.9666
1289.2893
1291.4241
1296.8267
1303.9943
1317.7393
1319.1195
1323.2704
1365.0173
1394.3335
1410.6135
1443.9968
1460.8598
1464.3275
1466.2429
1472.2771
1475.9086
1479.5898
1486.4946
1490.4968
1503.4233
1511.5591
1605.7561
1609.2565
1618.3135
1619.1620
1622.1764
1627.7572
1643.0612
1651.6800
3034.7631
3051.9913
3077.1373
3112.4388
3140.1410
3148.0653
3151.3194
3180.7717
3185.3808
3190.0823
3195.6803
3199.2510
3203.9021
3206.4506
3207.5281
3209.0090
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3554
-0.9687
3.0947
6.2606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2150
-168.9778
-181.5895
6.5346
-5.5898
6.7949
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1965.37990804
Eh
Energy
Value
Units
HF
-1965.379908
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3554
-0.9687
3.0947
6.2606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2150
-168.9778
-181.5895
6.5346
-5.5898
6.7949
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1965.37990804
Eh
Energy
Value
Units
HF
-1965.379908
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3554
-0.9687
3.0947
6.2606
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.2150
-168.9778
-181.5895
6.5346
-5.5898
6.7949
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1965.49169955
Eh
Energy
Value
Units
HF
-1965.4916996
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2128
-0.8446
2.8297
5.9911
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.3338
-168.9134
-180.7720
6.4989
-5.5217
6.2601
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