GENERAL INFO

Title: Mevinphos_Z_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388179
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: -1067.60243816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 0.2579 3.4152 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2984 -81.5714 -92.0162 -0.8894 11.1757 -0.0841

JOB |

Energies

Energy Value Units
SCF Done: -1067.60243816 Eh
Zero-point correction 0.209153 Eh
Thermal correction to Energy 0.226367 Eh
Thermal correction to Enthalpy 0.227311 Eh
Thermal correction to Gibbs Free Energy 0.162212 Eh
Sum of electronic and zero-point Energies -1067.393285 Eh
Sum of electronic and thermal Energies -1067.376071 Eh
Sum of electronic and thermal Enthalpies -1067.375127 Eh
Sum of electronic and thermal Free Energies -1067.440226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 0.2579 3.4152 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2984 -81.5714 -92.0162 -0.8894 11.1757 -0.0841

JOB |

Energies

Energy Value Units
SCF Done: -1067.60243816 Eh

Energy Value Units
HF -1067.6024382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 0.2579 3.4152 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2984 -81.5714 -92.0162 -0.8894 11.1757 -0.0841

JOB |

Energies

Energy Value Units
SCF Done: -1067.60243816 Eh

Energy Value Units
HF -1067.6024382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 0.2579 3.4152 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2984 -81.5714 -92.0162 -0.8894 11.1757 -0.0841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69632333 Eh

Energy Value Units
HF -1067.6963233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3230 0.2421 3.2998 3.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3551 -81.3485 -91.2759 -1.4227 10.7132 0.1004

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