GENERAL INFO

Title: Mevinphos_Z_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388182
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: -1067.60359387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 -0.1837 2.9591 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9624 -81.0089 -91.6890 -0.3604 10.3418 -2.6692

JOB |

Energies

Energy Value Units
SCF Done: -1067.60359387 Eh
Zero-point correction 0.209313 Eh
Thermal correction to Energy 0.226416 Eh
Thermal correction to Enthalpy 0.227361 Eh
Thermal correction to Gibbs Free Energy 0.163015 Eh
Sum of electronic and zero-point Energies -1067.394281 Eh
Sum of electronic and thermal Energies -1067.377177 Eh
Sum of electronic and thermal Enthalpies -1067.376233 Eh
Sum of electronic and thermal Free Energies -1067.440579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 -0.1837 2.9591 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9624 -81.0089 -91.6890 -0.3604 10.3418 -2.6692

JOB |

Energies

Energy Value Units
SCF Done: -1067.60359387 Eh

Energy Value Units
HF -1067.6035939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 -0.1837 2.9591 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9624 -81.0089 -91.6890 -0.3604 10.3418 -2.6692

JOB |

Energies

Energy Value Units
SCF Done: -1067.60359387 Eh

Energy Value Units
HF -1067.6035939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 -0.1837 2.9591 3.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9624 -81.0089 -91.6890 -0.3604 10.3418 -2.6692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1067.69725155 Eh

Energy Value Units
HF -1067.6972516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5788 -0.2316 2.9649 3.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0903 -80.8369 -91.2777 0.0028 10.1983 -2.5224

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