GENERAL INFO

Title: pch33b3lyp-of
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H9P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -461.105682602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.2717 1.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2172 -34.2172 -38.8436 0.0001 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -461.105682602 Eh
Zero-point correction 0.113012 Eh
Thermal correction to Energy 0.119718 Eh
Thermal correction to Enthalpy 0.120662 Eh
Thermal correction to Gibbs Free Energy 0.083672 Eh
Sum of electronic and zero-point Energies -460.992671 Eh
Sum of electronic and thermal Energies -460.985965 Eh
Sum of electronic and thermal Enthalpies -460.985021 Eh
Sum of electronic and thermal Free Energies -461.022010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.2717 1.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2172 -34.2172 -38.8436 0.0001 -0.0003 0.0004

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