GENERAL INFO

Title: 000144845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -536.770549786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1735 0.0004 -0.0014 2.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4205 -44.9161 -44.9189 -0.0013 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -536.770526729 Eh
Zero-point correction 0.124769 Eh
Thermal correction to Energy 0.132605 Eh
Thermal correction to Enthalpy 0.133549 Eh
Thermal correction to Gibbs Free Energy 0.093041 Eh
Sum of electronic and zero-point Energies -536.645757 Eh
Sum of electronic and thermal Energies -536.637922 Eh
Sum of electronic and thermal Enthalpies -536.636978 Eh
Sum of electronic and thermal Free Energies -536.677486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1737 0.0011 -0.0025 2.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3349 -44.9164 -44.9187 0.0002 -0.0019 0.0008

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