GENERAL INFO

Title: Mevinphos_Z_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388170
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1067.61825906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6697 -1.8627 2.0428 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7074 -73.7218 -82.8639 -8.6085 1.1993 -2.9423

JOB |

Energies

Energy Value Units
SCF Done: -1067.61825906 Eh
Zero-point correction 0.207970 Eh
Thermal correction to Energy 0.225356 Eh
Thermal correction to Enthalpy 0.226300 Eh
Thermal correction to Gibbs Free Energy 0.160643 Eh
Sum of electronic and zero-point Energies -1067.410289 Eh
Sum of electronic and thermal Energies -1067.392903 Eh
Sum of electronic and thermal Enthalpies -1067.391959 Eh
Sum of electronic and thermal Free Energies -1067.457616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6697 -1.8627 2.0428 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7074 -73.7218 -82.8639 -8.6085 1.1993 -2.9423

JOB |

Energies

Energy Value Units
SCF Done: -1067.61825906 Eh

Energy Value Units
HF -1067.6182591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6697 -1.8627 2.0428 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7074 -73.7218 -82.8639 -8.6085 1.1993 -2.9423

JOB |

Energies

Energy Value Units
SCF Done: -1067.61825906 Eh

Energy Value Units
HF -1067.6182591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6697 -1.8627 2.0428 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7074 -73.7218 -82.8639 -8.6085 1.1993 -2.9423

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.70920077 Eh

Energy Value Units
HF -1067.7092008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6459 -1.7695 1.8982 5.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9516 -73.7675 -82.3265 -8.8533 0.6469 -2.9243

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