GENERAL INFO

Title: 000145615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 P 1
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: -458.220383367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2035 -0.7742 -0.4357 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1195 -33.3160 -32.4002 -2.9903 -1.6922 -0.7679

JOB |

Energies

Energy Value Units
SCF Done: -458.220378839 Eh
Zero-point correction 0.062466 Eh
Thermal correction to Energy 0.067757 Eh
Thermal correction to Enthalpy 0.068702 Eh
Thermal correction to Gibbs Free Energy 0.034502 Eh
Sum of electronic and zero-point Energies -458.157913 Eh
Sum of electronic and thermal Energies -458.152621 Eh
Sum of electronic and thermal Enthalpies -458.151677 Eh
Sum of electronic and thermal Free Energies -458.185877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1841 0.0022 0.9139 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8306 -31.9640 -33.9751 -0.0054 2.8782 0.0001

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