GENERAL INFO

Title: 000070604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 3 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: -1039.38959251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 1.1872 4.2061 4.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3799 -105.1333 -119.3670 2.8371 10.9297 -0.4023

JOB |

Energies

Energy Value Units
SCF Done: -1039.38957495 Eh
Zero-point correction 0.375447 Eh
Thermal correction to Energy 0.398388 Eh
Thermal correction to Enthalpy 0.399333 Eh
Thermal correction to Gibbs Free Energy 0.318008 Eh
Sum of electronic and zero-point Energies -1039.014128 Eh
Sum of electronic and thermal Energies -1038.991187 Eh
Sum of electronic and thermal Enthalpies -1038.990242 Eh
Sum of electronic and thermal Free Energies -1039.071567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6863 0.8686 -4.2841 4.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2118 -104.9051 -119.6224 -2.0035 10.5799 -1.2111

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