GENERAL INFO

Title: 000077622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -656.944654628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 1.1576 0.5220 1.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3805 -69.5590 -67.7107 -0.0131 0.4614 -1.5456

JOB |

Energies

Energy Value Units
SCF Done: -656.944655207 Eh
Zero-point correction 0.249576 Eh
Thermal correction to Energy 0.262918 Eh
Thermal correction to Enthalpy 0.263862 Eh
Thermal correction to Gibbs Free Energy 0.209094 Eh
Sum of electronic and zero-point Energies -656.695079 Eh
Sum of electronic and thermal Energies -656.681737 Eh
Sum of electronic and thermal Enthalpies -656.680793 Eh
Sum of electronic and thermal Free Energies -656.735561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 1.1639 0.5078 1.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4072 -69.4616 -67.6294 0.0682 0.5343 -1.4694

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