GENERAL INFO

Title: Bifenazate_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345439
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O3
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

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Energies

Energy Value Units
SCF Done: -995.355982091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -0.6355 0.7040 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1553 -104.3314 -136.2989 -16.3930 4.8424 -2.4282

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Energies

Energy Value Units
SCF Done: -995.355982091 Eh
Zero-point correction 0.345242 Eh
Thermal correction to Energy 0.366285 Eh
Thermal correction to Enthalpy 0.367230 Eh
Thermal correction to Gibbs Free Energy 0.294040 Eh
Sum of electronic and zero-point Energies -995.010740 Eh
Sum of electronic and thermal Energies -994.989697 Eh
Sum of electronic and thermal Enthalpies -994.988753 Eh
Sum of electronic and thermal Free Energies -995.061943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -0.6355 0.7040 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1553 -104.3314 -136.2989 -16.3930 4.8424 -2.4282

JOB |

Energies

Energy Value Units
SCF Done: -995.355982091 Eh

Energy Value Units
HF -995.3559821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -0.6355 0.7040 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1553 -104.3314 -136.2989 -16.3930 4.8424 -2.4282

JOB |

Energies

Energy Value Units
SCF Done: -995.355982091 Eh

Energy Value Units
HF -995.3559821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0885 -0.6355 0.7040 0.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1553 -104.3314 -136.2989 -16.3930 4.8424 -2.4282

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -995.424211099 Eh

Energy Value Units
HF -995.4242111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -0.5160 0.8772 1.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4869 -104.5046 -135.7127 -15.9103 5.0204 -2.1384

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