GENERAL INFO

Title: bitertanol_RS_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432604
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N3O2
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: -1091.03303040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 -5.1406 1.3955 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9639 -156.7252 -150.0663 -12.3055 6.2621 12.1118

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Energies

Energy Value Units
SCF Done: -1091.03303040 Eh
Zero-point correction 0.398095 Eh
Thermal correction to Energy 0.420934 Eh
Thermal correction to Enthalpy 0.421878 Eh
Thermal correction to Gibbs Free Energy 0.343675 Eh
Sum of electronic and zero-point Energies -1090.634935 Eh
Sum of electronic and thermal Energies -1090.612096 Eh
Sum of electronic and thermal Enthalpies -1090.611152 Eh
Sum of electronic and thermal Free Energies -1090.689355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 -5.1406 1.3955 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9639 -156.7252 -150.0663 -12.3055 6.2621 12.1118

JOB |

Energies

Energy Value Units
SCF Done: -1091.03303040 Eh

Energy Value Units
HF -1091.0330304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 -5.1406 1.3955 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9639 -156.7252 -150.0663 -12.3055 6.2621 12.1118

JOB |

Energies

Energy Value Units
SCF Done: -1091.03303040 Eh

Energy Value Units
HF -1091.0330304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7511 -5.1406 1.3955 5.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9639 -156.7252 -150.0663 -12.3055 6.2621 12.1118

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1091.10608691 Eh

Energy Value Units
HF -1091.1060869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6074 -5.0957 1.2783 5.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8543 -156.5693 -149.6672 -12.1341 5.9227 11.7744

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