GENERAL INFO

Title: 000144321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 P 2
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: -1036.75618919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -0.4342 -0.0053 0.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3972 -85.3204 -90.1966 0.0394 -1.8313 0.0873

JOB |

Energies

Energy Value Units
SCF Done: -1036.75616500 Eh
Zero-point correction 0.268061 Eh
Thermal correction to Energy 0.283918 Eh
Thermal correction to Enthalpy 0.284862 Eh
Thermal correction to Gibbs Free Energy 0.226067 Eh
Sum of electronic and zero-point Energies -1036.488104 Eh
Sum of electronic and thermal Energies -1036.472247 Eh
Sum of electronic and thermal Enthalpies -1036.471303 Eh
Sum of electronic and thermal Free Energies -1036.530098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -0.4342 0.0033 0.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3550 -85.3024 -90.2406 -0.0020 -1.7022 -0.0089

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