GENERAL INFO

Title: Mevinphos_Z_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388181
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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: -1067.60243815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 -0.2602 3.4165 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2901 -81.5731 -92.0226 -0.8823 -11.1776 0.0870

JOB |

Energies

Energy Value Units
SCF Done: -1067.60243815 Eh
Zero-point correction 0.209155 Eh
Thermal correction to Energy 0.226368 Eh
Thermal correction to Enthalpy 0.227313 Eh
Thermal correction to Gibbs Free Energy 0.162208 Eh
Sum of electronic and zero-point Energies -1067.393284 Eh
Sum of electronic and thermal Energies -1067.376070 Eh
Sum of electronic and thermal Enthalpies -1067.375126 Eh
Sum of electronic and thermal Free Energies -1067.440230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 -0.2602 3.4165 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2901 -81.5731 -92.0226 -0.8823 -11.1776 0.0870

JOB |

Energies

Energy Value Units
SCF Done: -1067.60243815 Eh

Energy Value Units
HF -1067.6024382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 -0.2602 3.4165 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2901 -81.5731 -92.0226 -0.8823 -11.1776 0.0870

JOB |

Energies

Energy Value Units
SCF Done: -1067.60243815 Eh

Energy Value Units
HF -1067.6024382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3000 -0.2602 3.4165 3.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2901 -81.5731 -92.0226 -0.8823 -11.1776 0.0870

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69632520 Eh

Energy Value Units
HF -1067.6963252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3221 -0.2443 3.3012 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3472 -81.3499 -91.2822 -1.4158 -10.7155 -0.0977

Report data Creative Commons License
This HTML file Creative Commons License