GENERAL INFO

Title: /9h-pme3/9h-pme3-84-lig 9h-pme3-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/244
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C3H9P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -460.570169365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 -0.5380 -0.0643 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1420 -33.3349 -33.6301 1.4370 -0.0562 -0.0890

JOB |

Energies

Energy Value Units
SCF Done: -460.570169365 Eh
Zero-point correction 0.109042 Eh
Thermal correction to Energy 0.115857 Eh
Thermal correction to Enthalpy 0.116801 Eh
Thermal correction to Gibbs Free Energy 0.079685 Eh
Sum of electronic and zero-point Energies -460.461127 Eh
Sum of electronic and thermal Energies -460.454313 Eh
Sum of electronic and thermal Enthalpies -460.453368 Eh
Sum of electronic and thermal Free Energies -460.490484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 -0.5380 -0.0643 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1420 -33.3349 -33.6301 1.4370 -0.0562 -0.0890

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