GENERAL INFO

Title: Mevinphos_Z_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388180
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: -1067.60272015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 -0.6021 -0.7998 1.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8969 -79.6266 -98.0326 2.1522 3.4664 1.2666

JOB |

Energies

Energy Value Units
SCF Done: -1067.60272015 Eh
Zero-point correction 0.208946 Eh
Thermal correction to Energy 0.226295 Eh
Thermal correction to Enthalpy 0.227240 Eh
Thermal correction to Gibbs Free Energy 0.161357 Eh
Sum of electronic and zero-point Energies -1067.393775 Eh
Sum of electronic and thermal Energies -1067.376425 Eh
Sum of electronic and thermal Enthalpies -1067.375481 Eh
Sum of electronic and thermal Free Energies -1067.441363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1587 -0.6021 -0.7998 1.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8969 -79.6266 -98.0326 2.1522 3.4664 1.2666

JOB |

Energies

Energy Value Units
SCF Done: -1067.60272015 Eh

Energy Value Units
HF -1067.6027201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 -0.6021 -0.7998 1.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8969 -79.6266 -98.0326 2.1522 3.4663 1.2666

JOB |

Energies

Energy Value Units
SCF Done: -1067.60272015 Eh

Energy Value Units
HF -1067.6027201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 -0.6021 -0.7998 1.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8969 -79.6266 -98.0326 2.1522 3.4663 1.2666

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69708030 Eh

Energy Value Units
HF -1067.6970803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 -0.6757 -0.9848 1.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2241 -79.5237 -97.0654 1.7253 3.7743 1.1558

Report data Creative Commons License
This HTML file Creative Commons License