GENERAL INFO

Title: 000137298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -459.457757371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7456 0.0320 -0.8518 1.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3086 -32.0091 -36.1038 1.7012 -2.5105 0.8362

JOB |

Energies

Energy Value Units
SCF Done: -459.457765948 Eh
Zero-point correction 0.085650 Eh
Thermal correction to Energy 0.091511 Eh
Thermal correction to Enthalpy 0.092455 Eh
Thermal correction to Gibbs Free Energy 0.056923 Eh
Sum of electronic and zero-point Energies -459.372116 Eh
Sum of electronic and thermal Energies -459.366255 Eh
Sum of electronic and thermal Enthalpies -459.365311 Eh
Sum of electronic and thermal Free Energies -459.400843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7163 0.0124 0.8771 1.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9105 -31.8017 -36.2583 -1.5787 -2.1130 -0.7952

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