GENERAL INFO

Title: 000145198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 P 2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.458113577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3333 -1.3709 -1.0769 1.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7548 -50.7150 -50.7672 -1.7120 0.8687 0.6996

JOB |

Energies

Energy Value Units
SCF Done: -802.458113807 Eh
Zero-point correction 0.121023 Eh
Thermal correction to Energy 0.130136 Eh
Thermal correction to Enthalpy 0.131080 Eh
Thermal correction to Gibbs Free Energy 0.087098 Eh
Sum of electronic and zero-point Energies -802.337091 Eh
Sum of electronic and thermal Energies -802.327978 Eh
Sum of electronic and thermal Enthalpies -802.327034 Eh
Sum of electronic and thermal Free Energies -802.371016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4130 1.2746 1.1644 1.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0586 -50.2649 -50.6197 2.1145 -1.0213 0.6986

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