GENERAL INFO

Title: /organics/HPOOMe2 HPOOMe2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478159
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C2H7O3P
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -647.048000761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9364 -1.9332 -0.5479 2.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7442 -48.1432 -39.6930 -3.9279 -0.4833 3.5691

JOB |

Energies

Energy Value Units
SCF Done: -647.048000761 Eh
Zero-point correction 0.101136 Eh
Thermal correction to Energy 0.109279 Eh
Thermal correction to Enthalpy 0.110223 Eh
Thermal correction to Gibbs Free Energy 0.067112 Eh
Sum of electronic and zero-point Energies -646.946865 Eh
Sum of electronic and thermal Energies -646.938722 Eh
Sum of electronic and thermal Enthalpies -646.937778 Eh
Sum of electronic and thermal Free Energies -646.980889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9364 -1.9332 -0.5479 2.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7442 -48.1432 -39.6930 -3.9279 -0.4833 3.5691

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