GENERAL INFO

Title: /organics/HOPOMe2 HOPOMe2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478157
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: -647.042869454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 -0.0741 0.1426 0.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6093 -35.2564 -46.6159 -2.5568 2.1174 2.8639

JOB |

Energies

Energy Value Units
SCF Done: -647.042869454 Eh
Zero-point correction 0.100927 Eh
Thermal correction to Energy 0.109598 Eh
Thermal correction to Enthalpy 0.110542 Eh
Thermal correction to Gibbs Free Energy 0.067043 Eh
Sum of electronic and zero-point Energies -646.941942 Eh
Sum of electronic and thermal Energies -646.933272 Eh
Sum of electronic and thermal Enthalpies -646.932328 Eh
Sum of electronic and thermal Free Energies -646.975827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 -0.0741 0.1426 0.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6093 -35.2564 -46.6159 -2.5568 2.1174 2.8639

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