GENERAL INFO

Title: 000145617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -497.475281889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4234 -0.3810 -0.8208 0.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9160 -38.0252 -39.5854 1.9972 2.4034 -1.2459

JOB |

Energies

Energy Value Units
SCF Done: -497.475273983 Eh
Zero-point correction 0.089615 Eh
Thermal correction to Energy 0.096714 Eh
Thermal correction to Enthalpy 0.097659 Eh
Thermal correction to Gibbs Free Energy 0.058791 Eh
Sum of electronic and zero-point Energies -497.385659 Eh
Sum of electronic and thermal Energies -497.378560 Eh
Sum of electronic and thermal Enthalpies -497.377615 Eh
Sum of electronic and thermal Free Energies -497.416483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 0.2805 0.8035 0.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5347 -37.0569 -39.4881 -1.6787 -2.2907 -0.5593

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