GENERAL INFO
Title:
pyraclostrobin_CONF55_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233621
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:
-1660.54422336
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2618
-2.6027
0.5479
2.9439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.6873
-148.2375
-163.4600
18.8080
19.0505
4.3594
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.54422336
Eh
Zero-point correction
0.345649
Eh
Thermal correction to Energy
0.370200
Eh
Thermal correction to Enthalpy
0.371144
Eh
Thermal correction to Gibbs Free Energy
0.288807
Eh
Sum of electronic and zero-point Energies
-1660.198575
Eh
Sum of electronic and thermal Energies
-1660.174024
Eh
Sum of electronic and thermal Enthalpies
-1660.173079
Eh
Sum of electronic and thermal Free Energies
-1660.255416
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7268
22.1462
34.9710
45.7184
56.7438
70.1595
75.2879
85.5405
94.8190
99.1569
111.8031
130.9399
144.3549
163.6310
175.6990
186.6231
198.6833
219.9137
257.2785
272.9878
289.5037
304.9075
313.8021
338.0518
359.2435
367.4242
379.2659
403.7573
419.4917
443.6550
473.9759
491.7578
507.6681
518.9020
530.9387
560.3943
607.1529
610.3925
612.9813
640.6394
663.1074
694.4258
708.3678
713.3276
746.9548
752.7915
756.2493
764.4993
778.6709
800.3968
823.7261
837.4902
840.2632
867.6544
899.4993
914.3312
936.0513
958.8752
960.0436
966.7091
981.0163
981.2522
993.8066
1015.9387
1021.0297
1036.7945
1045.5679
1064.9172
1070.2446
1081.0045
1098.7841
1111.2137
1137.4322
1141.9256
1170.4943
1173.9002
1182.1221
1205.6376
1206.4463
1210.3360
1217.5169
1247.7902
1261.2446
1276.2824
1282.9204
1309.3139
1323.1226
1340.4597
1342.3140
1376.2405
1398.4221
1407.8796
1424.3877
1450.1775
1455.2260
1467.4727
1470.8139
1472.6182
1478.2397
1479.6450
1483.4276
1493.8806
1500.6319
1522.1415
1526.0577
1564.3930
1616.8182
1620.8384
1629.6549
1633.8078
1655.9409
3032.6008
3058.4870
3098.0097
3112.9905
3140.8070
3142.9600
3161.5400
3168.1138
3172.5914
3181.7483
3191.3130
3199.7644
3200.5209
3202.1781
3214.2798
3227.4574
3260.2813
3278.4876
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2618
-2.6027
0.5479
2.9439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.6873
-148.2375
-163.4600
18.8080
19.0505
4.3594
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.54422336
Eh
Energy
Value
Units
HF
-1660.5442234
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2618
-2.6027
0.5479
2.9439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.6872
-148.2375
-163.4600
18.8080
19.0505
4.3594
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.54422336
Eh
Energy
Value
Units
HF
-1660.5442234
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2618
-2.6027
0.5479
2.9439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.6872
-148.2375
-163.4600
18.8080
19.0505
4.3594
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1660.63359404
Eh
Energy
Value
Units
HF
-1660.633594
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2842
-2.4893
0.3602
2.8241
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-151.3312
-147.9411
-163.2874
18.3696
18.8185
4.1961
Report data
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