GENERAL INFO

Title: Mevinphos_Z_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388178
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: -1067.60359387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -0.1847 2.9586 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9476 -81.0083 -91.6939 0.3633 -10.3400 -2.6678

JOB |

Energies

Energy Value Units
SCF Done: -1067.60359387 Eh
Zero-point correction 0.209313 Eh
Thermal correction to Energy 0.226415 Eh
Thermal correction to Enthalpy 0.227359 Eh
Thermal correction to Gibbs Free Energy 0.163021 Eh
Sum of electronic and zero-point Energies -1067.394281 Eh
Sum of electronic and thermal Energies -1067.377179 Eh
Sum of electronic and thermal Enthalpies -1067.376235 Eh
Sum of electronic and thermal Free Energies -1067.440573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -0.1847 2.9586 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9476 -81.0083 -91.6939 0.3633 -10.3400 -2.6678

JOB |

Energies

Energy Value Units
SCF Done: -1067.60359387 Eh

Energy Value Units
HF -1067.6035939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -0.1847 2.9586 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9476 -81.0083 -91.6939 0.3633 -10.3400 -2.6678

JOB |

Energies

Energy Value Units
SCF Done: -1067.60359387 Eh

Energy Value Units
HF -1067.6035939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -0.1847 2.9586 3.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9476 -81.0083 -91.6939 0.3633 -10.3400 -2.6678

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69724882 Eh

Energy Value Units
HF -1067.6972488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5773 -0.2326 2.9644 3.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0762 -80.8365 -91.2823 0.0001 -10.1965 -2.5209

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