GENERAL INFO

Title: benzofenap_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377673
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20Cl2N2O3
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

JOB |

Energies

Energy Value Units
SCF Done: -2106.36791149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -2.8139 0.2397 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4659 -169.1808 -186.1825 1.9689 -1.2416 4.8684

JOB |

Energies

Energy Value Units
SCF Done: -2106.36791149 Eh
Zero-point correction 0.375565 Eh
Thermal correction to Energy 0.403850 Eh
Thermal correction to Enthalpy 0.404794 Eh
Thermal correction to Gibbs Free Energy 0.312013 Eh
Sum of electronic and zero-point Energies -2105.992346 Eh
Sum of electronic and thermal Energies -2105.964062 Eh
Sum of electronic and thermal Enthalpies -2105.963118 Eh
Sum of electronic and thermal Free Energies -2106.055898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -2.8139 0.2397 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4659 -169.1808 -186.1825 1.9689 -1.2416 4.8684

JOB |

Energies

Energy Value Units
SCF Done: -2106.36791149 Eh

Energy Value Units
HF -2106.3679115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -2.8139 0.2397 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4659 -169.1808 -186.1825 1.9689 -1.2416 4.8684

JOB |

Energies

Energy Value Units
SCF Done: -2106.36791149 Eh

Energy Value Units
HF -2106.3679115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -2.8139 0.2397 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4659 -169.1808 -186.1825 1.9689 -1.2416 4.8684

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.46028761 Eh

Energy Value Units
HF -2106.4602876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0444 -2.7033 0.2611 2.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2966 -168.8078 -185.6869 1.8056 -1.3913 4.7097

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