GENERAL INFO

Title: Mevinphos_E_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388194
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: -1067.60310556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0144 -0.4430 0.4524 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5743 -82.9850 -91.5409 6.6135 1.4943 -7.7082

JOB |

Energies

Energy Value Units
SCF Done: -1067.60310556 Eh
Zero-point correction 0.208772 Eh
Thermal correction to Energy 0.226300 Eh
Thermal correction to Enthalpy 0.227244 Eh
Thermal correction to Gibbs Free Energy 0.160238 Eh
Sum of electronic and zero-point Energies -1067.394334 Eh
Sum of electronic and thermal Energies -1067.376805 Eh
Sum of electronic and thermal Enthalpies -1067.375861 Eh
Sum of electronic and thermal Free Energies -1067.442868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0144 -0.4430 0.4524 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5743 -82.9850 -91.5409 6.6135 1.4943 -7.7082

JOB |

Energies

Energy Value Units
SCF Done: -1067.60310556 Eh

Energy Value Units
HF -1067.6031056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0144 -0.4430 0.4524 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5743 -82.9850 -91.5409 6.6135 1.4943 -7.7082

JOB |

Energies

Energy Value Units
SCF Done: -1067.60310556 Eh

Energy Value Units
HF -1067.6031056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0144 -0.4430 0.4524 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5743 -82.9850 -91.5409 6.6135 1.4943 -7.7082

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69707826 Eh

Energy Value Units
HF -1067.6970783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0984 -0.3651 0.5710 2.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7714 -82.7837 -90.8438 6.7836 1.9912 -7.3369

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