GENERAL INFO

Title: 000027365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -578.451077999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -0.0325 -1.3054 1.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8120 -52.8262 -56.8006 -0.0019 -0.0952 -0.1116

JOB |

Energies

Energy Value Units
SCF Done: -578.451024575 Eh
Zero-point correction 0.195779 Eh
Thermal correction to Energy 0.206778 Eh
Thermal correction to Enthalpy 0.207722 Eh
Thermal correction to Gibbs Free Energy 0.159138 Eh
Sum of electronic and zero-point Energies -578.255246 Eh
Sum of electronic and thermal Energies -578.244246 Eh
Sum of electronic and thermal Enthalpies -578.243302 Eh
Sum of electronic and thermal Free Energies -578.291886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0078 1.3061 1.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8222 -52.8118 -56.6761 0.0044 -0.0037 -0.0142

Report data Creative Commons License
This HTML file Creative Commons License