GENERAL INFO

Title: 000077013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -498.748480299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6768 0.0278 -0.3654 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6469 -38.4568 -38.9657 -0.1635 1.3389 0.1439

JOB |

Energies

Energy Value Units
SCF Done: -498.748454934 Eh
Zero-point correction 0.119815 Eh
Thermal correction to Energy 0.125345 Eh
Thermal correction to Enthalpy 0.126289 Eh
Thermal correction to Gibbs Free Energy 0.090815 Eh
Sum of electronic and zero-point Energies -498.628640 Eh
Sum of electronic and thermal Energies -498.623110 Eh
Sum of electronic and thermal Enthalpies -498.622166 Eh
Sum of electronic and thermal Free Energies -498.657640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6519 -0.0630 0.4617 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6335 -38.4661 -39.1657 0.2649 -1.5853 0.1895

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