GENERAL INFO

Title: Mevinphos_E_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388187
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: -1067.61806734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0678 2.1123 6.4610 6.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7455 -78.6658 -96.6251 -4.6741 10.9626 -4.4450

JOB |

Energies

Energy Value Units
SCF Done: -1067.61806734 Eh
Zero-point correction 0.207922 Eh
Thermal correction to Energy 0.225317 Eh
Thermal correction to Enthalpy 0.226261 Eh
Thermal correction to Gibbs Free Energy 0.160821 Eh
Sum of electronic and zero-point Energies -1067.410145 Eh
Sum of electronic and thermal Energies -1067.392751 Eh
Sum of electronic and thermal Enthalpies -1067.391806 Eh
Sum of electronic and thermal Free Energies -1067.457247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0678 2.1123 6.4610 6.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7455 -78.6658 -96.6252 -4.6741 10.9626 -4.4450

JOB |

Energies

Energy Value Units
SCF Done: -1067.61806734 Eh

Energy Value Units
HF -1067.6180673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0678 2.1123 6.4610 6.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7455 -78.6658 -96.6251 -4.6741 10.9626 -4.4450

JOB |

Energies

Energy Value Units
SCF Done: -1067.61806734 Eh

Energy Value Units
HF -1067.6180673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0678 2.1123 6.4610 6.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7455 -78.6658 -96.6251 -4.6741 10.9626 -4.4450

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.70912710 Eh

Energy Value Units
HF -1067.7091271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2925 2.1168 6.5040 6.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2382 -78.3085 -96.0117 -5.2329 10.8045 -4.0965

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