GENERAL INFO

Title: vinclozolin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397531
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
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: -1663.82773452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2785 1.1798 1.6570 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9276 -125.0539 -127.2296 -4.0236 -4.3816 -13.1039

JOB |

Energies

Energy Value Units
SCF Done: -1663.82773452 Eh
Zero-point correction 0.188710 Eh
Thermal correction to Energy 0.205101 Eh
Thermal correction to Enthalpy 0.206045 Eh
Thermal correction to Gibbs Free Energy 0.142927 Eh
Sum of electronic and zero-point Energies -1663.639024 Eh
Sum of electronic and thermal Energies -1663.622634 Eh
Sum of electronic and thermal Enthalpies -1663.621690 Eh
Sum of electronic and thermal Free Energies -1663.684808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2784 1.1798 1.6570 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9276 -125.0539 -127.2296 -4.0236 -4.3816 -13.1039

JOB |

Energies

Energy Value Units
SCF Done: -1663.82773452 Eh

Energy Value Units
HF -1663.8277345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2785 1.1798 1.6570 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9276 -125.0539 -127.2296 -4.0236 -4.3816 -13.1039

JOB |

Energies

Energy Value Units
SCF Done: -1663.82773452 Eh

Energy Value Units
HF -1663.8277345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2785 1.1798 1.6570 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9276 -125.0539 -127.2296 -4.0236 -4.3816 -13.1039

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1663.89053953 Eh

Energy Value Units
HF -1663.8905395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3365 1.1091 1.6174 3.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5928 -124.7710 -126.6999 -3.7327 -4.2355 -12.9206

Report data Creative Commons License
This HTML file Creative Commons License