GENERAL INFO

Title: 000141561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -730.616982432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4180 -0.7310 0.0006 6.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1225 -70.3545 -79.5128 -0.2834 -0.0032 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -730.616980795 Eh
Zero-point correction 0.216504 Eh
Thermal correction to Energy 0.230007 Eh
Thermal correction to Enthalpy 0.230951 Eh
Thermal correction to Gibbs Free Energy 0.176135 Eh
Sum of electronic and zero-point Energies -730.400477 Eh
Sum of electronic and thermal Energies -730.386974 Eh
Sum of electronic and thermal Enthalpies -730.386029 Eh
Sum of electronic and thermal Free Energies -730.440845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4244 -0.6719 0.0007 6.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5207 -70.3290 -79.5127 0.4948 0.0002 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License