GENERAL INFO

Title: 000083681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -813.929371056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 0.0406 -1.0609 1.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2709 -92.2734 -96.8671 -0.0152 0.0915 0.1831

JOB |

Energies

Energy Value Units
SCF Done: -813.929400877 Eh
Zero-point correction 0.361388 Eh
Thermal correction to Energy 0.380064 Eh
Thermal correction to Enthalpy 0.381008 Eh
Thermal correction to Gibbs Free Energy 0.318969 Eh
Sum of electronic and zero-point Energies -813.568012 Eh
Sum of electronic and thermal Energies -813.549337 Eh
Sum of electronic and thermal Enthalpies -813.548393 Eh
Sum of electronic and thermal Free Energies -813.610432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.0064 1.0618 1.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2570 -92.2769 -96.9443 -0.0068 0.0022 -0.0019

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