GENERAL INFO

Title: Mevinphos_E_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388196
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: -1067.60255648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2886 1.3414 -1.2959 2.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1957 -80.3253 -97.3176 7.4510 1.0952 4.9444

JOB |

Energies

Energy Value Units
SCF Done: -1067.60255648 Eh
Zero-point correction 0.208720 Eh
Thermal correction to Energy 0.226209 Eh
Thermal correction to Enthalpy 0.227153 Eh
Thermal correction to Gibbs Free Energy 0.160199 Eh
Sum of electronic and zero-point Energies -1067.393837 Eh
Sum of electronic and thermal Energies -1067.376347 Eh
Sum of electronic and thermal Enthalpies -1067.375403 Eh
Sum of electronic and thermal Free Energies -1067.442357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2886 1.3414 -1.2959 2.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1957 -80.3253 -97.3176 7.4510 1.0952 4.9444

JOB |

Energies

Energy Value Units
SCF Done: -1067.60255648 Eh

Energy Value Units
HF -1067.6025565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2886 1.3414 -1.2959 2.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1957 -80.3253 -97.3176 7.4510 1.0952 4.9444

JOB |

Energies

Energy Value Units
SCF Done: -1067.60255648 Eh

Energy Value Units
HF -1067.6025565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2886 1.3414 -1.2959 2.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1957 -80.3253 -97.3176 7.4510 1.0952 4.9444

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69695678 Eh

Energy Value Units
HF -1067.6969568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3127 1.3959 -1.5142 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7938 -80.1685 -96.3303 7.2767 1.3366 4.6000

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