GENERAL INFO

Title: pyribenzoxim_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431012
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C32H27N5O8
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: -2111.81940919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8470 -1.0815 -2.3485 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0352 -249.3854 -238.2124 14.8903 1.6505 -2.1199

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940918 Eh
Zero-point correction 0.549526 Eh
Thermal correction to Energy 0.588973 Eh
Thermal correction to Enthalpy 0.589917 Eh
Thermal correction to Gibbs Free Energy 0.475119 Eh
Sum of electronic and zero-point Energies -2111.269883 Eh
Sum of electronic and thermal Energies -2111.230437 Eh
Sum of electronic and thermal Enthalpies -2111.229492 Eh
Sum of electronic and thermal Free Energies -2111.344290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8470 -1.0815 -2.3485 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0352 -249.3854 -238.2124 14.8903 1.6505 -2.1199

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940919 Eh

Energy Value Units
HF -2111.8194092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8470 -1.0815 -2.3485 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0352 -249.3854 -238.2124 14.8903 1.6505 -2.1199

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940919 Eh

Energy Value Units
HF -2111.8194092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8470 -1.0815 -2.3485 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0352 -249.3854 -238.2124 14.8903 1.6505 -2.1199

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2111.97536298 Eh

Energy Value Units
HF -2111.975363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8626 -1.1276 -2.2445 3.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5774 -248.3097 -238.1175 13.7726 1.4215 -1.9443

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