GENERAL INFO

Title: Bifenazate_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345441
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

JOB |

Energies

Energy Value Units
SCF Done: -995.355982570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 -0.6353 0.7047 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1986 -104.2969 -136.2982 -16.3798 4.8387 -2.4350

JOB |

Energies

Energy Value Units
SCF Done: -995.355982570 Eh
Zero-point correction 0.345242 Eh
Thermal correction to Energy 0.366286 Eh
Thermal correction to Enthalpy 0.367230 Eh
Thermal correction to Gibbs Free Energy 0.294038 Eh
Sum of electronic and zero-point Energies -995.010741 Eh
Sum of electronic and thermal Energies -994.989696 Eh
Sum of electronic and thermal Enthalpies -994.988752 Eh
Sum of electronic and thermal Free Energies -995.061945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 -0.6353 0.7047 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1986 -104.2969 -136.2982 -16.3797 4.8387 -2.4350

JOB |

Energies

Energy Value Units
SCF Done: -995.355982570 Eh

Energy Value Units
HF -995.3559826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 -0.6353 0.7047 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1986 -104.2969 -136.2982 -16.3797 4.8387 -2.4350

JOB |

Energies

Energy Value Units
SCF Done: -995.355982571 Eh

Energy Value Units
HF -995.3559826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 -0.6353 0.7047 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1986 -104.2969 -136.2982 -16.3797 4.8387 -2.4350

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -995.424211567 Eh

Energy Value Units
HF -995.4242116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0569 -0.5159 0.8778 1.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5288 -104.4712 -135.7120 -15.8969 5.0171 -2.1454

Report data Creative Commons License
This HTML file Creative Commons License