GENERAL INFO

Title: pyribenzoxim_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431009
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: -2111.81940923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8460 -1.0832 -2.3486 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0392 -249.3943 -238.2115 14.8932 1.6292 -2.1027

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940923 Eh
Zero-point correction 0.549530 Eh
Thermal correction to Energy 0.588974 Eh
Thermal correction to Enthalpy 0.589918 Eh
Thermal correction to Gibbs Free Energy 0.475136 Eh
Sum of electronic and zero-point Energies -2111.269880 Eh
Sum of electronic and thermal Energies -2111.230435 Eh
Sum of electronic and thermal Enthalpies -2111.229491 Eh
Sum of electronic and thermal Free Energies -2111.344273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8460 -1.0832 -2.3486 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0392 -249.3943 -238.2115 14.8932 1.6292 -2.1027

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940923 Eh

Energy Value Units
HF -2111.8194092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8460 -1.0832 -2.3486 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0392 -249.3943 -238.2115 14.8932 1.6292 -2.1027

JOB |

Energies

Energy Value Units
SCF Done: -2111.81940923 Eh

Energy Value Units
HF -2111.8194092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8460 -1.0832 -2.3486 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0392 -249.3943 -238.2115 14.8932 1.6292 -2.1027

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2111.97536337 Eh

Energy Value Units
HF -2111.9753634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8617 -1.1292 -2.2445 3.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.5819 -248.3180 -238.1166 13.7756 1.4015 -1.9285

Report data Creative Commons License
This HTML file Creative Commons License