GENERAL INFO

Title: 000141059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -920.214720956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 1.8600 -0.0157 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5791 -69.8330 -69.4302 0.0478 4.5851 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -920.214717964 Eh
Zero-point correction 0.204987 Eh
Thermal correction to Energy 0.218513 Eh
Thermal correction to Enthalpy 0.219457 Eh
Thermal correction to Gibbs Free Energy 0.164061 Eh
Sum of electronic and zero-point Energies -920.009731 Eh
Sum of electronic and thermal Energies -919.996205 Eh
Sum of electronic and thermal Enthalpies -919.995261 Eh
Sum of electronic and thermal Free Energies -920.050657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0020 1.8601 1.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8133 -69.1951 -69.6221 -4.6518 0.0034 -0.0001

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