GENERAL INFO

Title: 000138132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 25 P 5
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: -2101.34601333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1848 -0.5062 0.9364 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0989 -134.9797 -131.7010 -1.5615 -0.1632 3.1485

JOB |

Energies

Energy Value Units
SCF Done: -2101.34594329 Eh
Zero-point correction 0.333167 Eh
Thermal correction to Energy 0.357805 Eh
Thermal correction to Enthalpy 0.358750 Eh
Thermal correction to Gibbs Free Energy 0.277539 Eh
Sum of electronic and zero-point Energies -2101.012777 Eh
Sum of electronic and thermal Energies -2100.988138 Eh
Sum of electronic and thermal Enthalpies -2100.987194 Eh
Sum of electronic and thermal Free Energies -2101.068405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0558 0.2465 -1.1658 1.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3237 -133.6563 -132.5826 1.3452 0.0069 3.6125

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