GENERAL INFO

Title: Mevinphos_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388191
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

JOB |

Energies

Energy Value Units
SCF Done: -1067.61851600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7628 1.0606 -1.4270 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4232 -75.7990 -96.7433 -11.7176 -0.9840 -4.7737

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Energies

Energy Value Units
SCF Done: -1067.61851600 Eh
Zero-point correction 0.207847 Eh
Thermal correction to Energy 0.225530 Eh
Thermal correction to Enthalpy 0.226474 Eh
Thermal correction to Gibbs Free Energy 0.159070 Eh
Sum of electronic and zero-point Energies -1067.410669 Eh
Sum of electronic and thermal Energies -1067.392986 Eh
Sum of electronic and thermal Enthalpies -1067.392042 Eh
Sum of electronic and thermal Free Energies -1067.459446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7628 1.0606 -1.4270 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4232 -75.7990 -96.7433 -11.7176 -0.9840 -4.7737

JOB |

Energies

Energy Value Units
SCF Done: -1067.61851600 Eh

Energy Value Units
HF -1067.618516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7628 1.0606 -1.4270 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4232 -75.7990 -96.7433 -11.7176 -0.9840 -4.7737

JOB |

Energies

Energy Value Units
SCF Done: -1067.61851600 Eh

Energy Value Units
HF -1067.618516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7628 1.0606 -1.4270 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4232 -75.7990 -96.7433 -11.7176 -0.9840 -4.7737

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1067.71016544 Eh

Energy Value Units
HF -1067.7101654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8611 1.0656 -1.6539 3.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6737 -75.6678 -95.8572 -11.8359 -1.5620 -4.6616

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