GENERAL INFO

Title: 000074419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -656.943745540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 0.9890 1.0217 1.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2718 -69.5936 -68.6673 0.9379 -0.0473 -2.3116

JOB |

Energies

Energy Value Units
SCF Done: -656.943748676 Eh
Zero-point correction 0.250650 Eh
Thermal correction to Energy 0.263985 Eh
Thermal correction to Enthalpy 0.264929 Eh
Thermal correction to Gibbs Free Energy 0.209314 Eh
Sum of electronic and zero-point Energies -656.693099 Eh
Sum of electronic and thermal Energies -656.679764 Eh
Sum of electronic and thermal Enthalpies -656.678820 Eh
Sum of electronic and thermal Free Energies -656.734435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -0.9506 1.0571 1.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2749 -69.1673 -68.8096 0.9230 0.0194 2.1880

Report data Creative Commons License
This HTML file Creative Commons License