GENERAL INFO

Title: 000145426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1075.98681469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2029 0.2227 0.6480 0.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7946 -98.8912 -93.1855 -0.8993 0.7150 2.8568

JOB |

Energies

Energy Value Units
SCF Done: -1075.98680638 Eh
Zero-point correction 0.291950 Eh
Thermal correction to Energy 0.308414 Eh
Thermal correction to Enthalpy 0.309358 Eh
Thermal correction to Gibbs Free Energy 0.249471 Eh
Sum of electronic and zero-point Energies -1075.694856 Eh
Sum of electronic and thermal Energies -1075.678393 Eh
Sum of electronic and thermal Enthalpies -1075.677448 Eh
Sum of electronic and thermal Free Energies -1075.737335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2144 0.2195 0.6455 0.7147

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8312 -98.9219 -93.0889 -1.0064 0.8162 2.8002

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