GENERAL INFO

Title: pyribenzoxim_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431010
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: -2111.81940928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 -1.0824 -2.3496 3.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0347 -249.3846 -238.2163 14.8921 1.6391 -2.1154

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940928 Eh
Zero-point correction 0.549528 Eh
Thermal correction to Energy 0.588973 Eh
Thermal correction to Enthalpy 0.589918 Eh
Thermal correction to Gibbs Free Energy 0.475127 Eh
Sum of electronic and zero-point Energies -2111.269881 Eh
Sum of electronic and thermal Energies -2111.230436 Eh
Sum of electronic and thermal Enthalpies -2111.229492 Eh
Sum of electronic and thermal Free Energies -2111.344283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 -1.0824 -2.3496 3.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0347 -249.3846 -238.2163 14.8921 1.6391 -2.1154

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940928 Eh

Energy Value Units
HF -2111.8194093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 -1.0824 -2.3496 3.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0347 -249.3846 -238.2163 14.8921 1.6391 -2.1154

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940928 Eh

Energy Value Units
HF -2111.8194093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 -1.0824 -2.3496 3.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0347 -249.3846 -238.2163 14.8921 1.6391 -2.1154

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2111.97536245 Eh

Energy Value Units
HF -2111.9753625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8614 -1.1284 -2.2455 3.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5769 -248.3088 -238.1214 13.7742 1.4107 -1.9402

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