GENERAL INFO

Title: benzofenap_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377672
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: -2106.36793296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -2.8451 0.2824 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2856 -168.9623 -186.1787 -2.3578 1.2737 4.6009

JOB |

Energies

Energy Value Units
SCF Done: -2106.36793296 Eh
Zero-point correction 0.375632 Eh
Thermal correction to Energy 0.403864 Eh
Thermal correction to Enthalpy 0.404808 Eh
Thermal correction to Gibbs Free Energy 0.312879 Eh
Sum of electronic and zero-point Energies -2105.992301 Eh
Sum of electronic and thermal Energies -2105.964069 Eh
Sum of electronic and thermal Enthalpies -2105.963125 Eh
Sum of electronic and thermal Free Energies -2106.055054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -2.8451 0.2824 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2856 -168.9623 -186.1787 -2.3578 1.2737 4.6009

JOB |

Energies

Energy Value Units
SCF Done: -2106.36793296 Eh

Energy Value Units
HF -2106.367933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -2.8451 0.2824 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2856 -168.9623 -186.1787 -2.3578 1.2737 4.6009

JOB |

Energies

Energy Value Units
SCF Done: -2106.36793296 Eh

Energy Value Units
HF -2106.367933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -2.8451 0.2824 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2856 -168.9623 -186.1787 -2.3578 1.2737 4.6009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2106.46031807 Eh

Energy Value Units
HF -2106.4603181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1152 -2.7330 0.3010 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1225 -168.6034 -185.6829 -2.1770 1.4177 4.4652

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