GENERAL INFO

Title: Mevinphos_Z_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388175
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1067.61926502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4356 -1.6511 1.8476 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2372 -74.9224 -82.8856 -7.2583 0.9274 -2.8390

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Energies

Energy Value Units
SCF Done: -1067.61926502 Eh
Zero-point correction 0.208218 Eh
Thermal correction to Energy 0.225574 Eh
Thermal correction to Enthalpy 0.226518 Eh
Thermal correction to Gibbs Free Energy 0.161132 Eh
Sum of electronic and zero-point Energies -1067.411047 Eh
Sum of electronic and thermal Energies -1067.393691 Eh
Sum of electronic and thermal Enthalpies -1067.392747 Eh
Sum of electronic and thermal Free Energies -1067.458133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4356 -1.6511 1.8476 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2372 -74.9224 -82.8857 -7.2583 0.9274 -2.8390

JOB |

Energies

Energy Value Units
SCF Done: -1067.61926502 Eh

Energy Value Units
HF -1067.619265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4356 -1.6511 1.8476 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2372 -74.9224 -82.8856 -7.2583 0.9274 -2.8390

JOB |

Energies

Energy Value Units
SCF Done: -1067.61926502 Eh

Energy Value Units
HF -1067.619265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4356 -1.6511 1.8476 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2372 -74.9224 -82.8856 -7.2583 0.9274 -2.8390

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.71098178 Eh

Energy Value Units
HF -1067.7109818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3991 -1.5669 1.7045 4.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4978 -74.9515 -82.3983 -7.5183 0.3930 -2.8071

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