GENERAL INFO

Title: Mevinphos_E_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388193
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: -1067.60310557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0130 0.4439 -0.4533 2.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5744 -82.9969 -91.5304 6.6148 1.4894 -7.7092

JOB |

Energies

Energy Value Units
SCF Done: -1067.60310557 Eh
Zero-point correction 0.208771 Eh
Thermal correction to Energy 0.226301 Eh
Thermal correction to Enthalpy 0.227245 Eh
Thermal correction to Gibbs Free Energy 0.160228 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 -1067.442877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0130 0.4439 -0.4533 2.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5744 -82.9969 -91.5304 6.6148 1.4894 -7.7092

JOB |

Energies

Energy Value Units
SCF Done: -1067.60310557 Eh

Energy Value Units
HF -1067.6031056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0130 0.4439 -0.4533 2.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5744 -82.9969 -91.5304 6.6148 1.4894 -7.7092

JOB |

Energies

Energy Value Units
SCF Done: -1067.60310557 Eh

Energy Value Units
HF -1067.6031056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0130 0.4439 -0.4533 2.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5744 -82.9969 -91.5304 6.6148 1.4894 -7.7092

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69707890 Eh

Energy Value Units
HF -1067.6970789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0970 0.3657 -0.5718 2.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7714 -82.7951 -90.8337 6.7851 1.9864 -7.3378

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