GENERAL INFO
Title:
metominostrobin_Z_CONF2_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233679
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H16N2O3
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:
-954.764592398
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4572
-1.5127
-3.7307
4.0516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6594
-96.6231
-129.0670
-2.8139
-1.9918
11.0953
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.764592398
Eh
Zero-point correction
0.292385
Eh
Thermal correction to Energy
0.312190
Eh
Thermal correction to Enthalpy
0.313134
Eh
Thermal correction to Gibbs Free Energy
0.241658
Eh
Sum of electronic and zero-point Energies
-954.472207
Eh
Sum of electronic and thermal Energies
-954.452403
Eh
Sum of electronic and thermal Enthalpies
-954.451459
Eh
Sum of electronic and thermal Free Energies
-954.522935
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.5296
23.9300
33.3783
60.2895
65.4405
75.7107
99.0086
100.7246
116.5104
121.4934
173.7268
185.5647
193.3241
224.4800
237.7022
268.3737
300.0251
323.8063
337.6400
362.6977
375.1218
421.5819
445.7419
458.3369
472.8168
503.3039
533.8394
581.1168
603.0146
621.0337
637.3297
657.8338
679.4966
700.5450
756.3209
762.2255
772.9807
783.3492
806.4503
835.5308
855.9844
867.7924
890.5276
900.6608
911.7892
972.9236
984.6191
985.1486
1002.1086
1007.5048
1012.3405
1041.7184
1047.9396
1056.5467
1091.8636
1101.4542
1129.3089
1145.8074
1172.2467
1174.7339
1180.2828
1185.9087
1188.5834
1204.4829
1209.7268
1239.8600
1268.9110
1295.9287
1321.2043
1332.3621
1348.2776
1348.8029
1444.2049
1460.8744
1466.5997
1469.8643
1473.6970
1480.7653
1484.4564
1487.8294
1507.8484
1514.8595
1569.6097
1607.7855
1623.0126
1628.2436
1633.5860
1637.6424
1725.7365
3031.1067
3043.7779
3104.0424
3107.2035
3143.7878
3153.6967
3171.3174
3178.8381
3179.0632
3189.8040
3190.3673
3197.7741
3199.3341
3204.1395
3206.0904
3615.6407
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4572
-1.5127
-3.7307
4.0516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6594
-96.6231
-129.0670
-2.8139
-1.9918
11.0953
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.764592398
Eh
Energy
Value
Units
HF
-954.7645924
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4572
-1.5127
-3.7307
4.0516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6594
-96.6231
-129.0670
-2.8139
-1.9918
11.0953
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.764592398
Eh
Energy
Value
Units
HF
-954.7645924
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4572
-1.5127
-3.7307
4.0516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.6594
-96.6231
-129.0670
-2.8139
-1.9918
11.0953
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.830390182
Eh
Energy
Value
Units
HF
-954.8303902
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4868
-1.5934
-3.7718
4.1234
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.3502
-96.8091
-128.6720
-3.0854
-1.8404
10.8892
Report data
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