GENERAL INFO

Title: 000114509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -654.550292119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0960 -0.1863 1.5041 1.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7545 -62.6125 -68.8919 0.0479 0.0256 0.7138

JOB |

Energies

Energy Value Units
SCF Done: -654.550313334 Eh
Zero-point correction 0.212063 Eh
Thermal correction to Energy 0.220678 Eh
Thermal correction to Enthalpy 0.221622 Eh
Thermal correction to Gibbs Free Energy 0.179176 Eh
Sum of electronic and zero-point Energies -654.338251 Eh
Sum of electronic and thermal Energies -654.329635 Eh
Sum of electronic and thermal Enthalpies -654.328691 Eh
Sum of electronic and thermal Free Energies -654.371137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1226 0.3242 1.4786 1.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8619 -62.7324 -68.2458 0.1490 0.6849 -1.1015

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