GENERAL INFO

Title: 000074225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 2 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: -880.959616830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3651 -0.5105 1.0388 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3161 -75.9136 -89.8808 -2.1419 2.7599 -2.7958

JOB |

Energies

Energy Value Units
SCF Done: -880.959569391 Eh
Zero-point correction 0.227717 Eh
Thermal correction to Energy 0.243011 Eh
Thermal correction to Enthalpy 0.243955 Eh
Thermal correction to Gibbs Free Energy 0.182075 Eh
Sum of electronic and zero-point Energies -880.731852 Eh
Sum of electronic and thermal Energies -880.716558 Eh
Sum of electronic and thermal Enthalpies -880.715614 Eh
Sum of electronic and thermal Free Energies -880.777495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5373 0.0103 0.9150 1.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3698 -76.5962 -90.4281 -0.0461 -1.9239 -0.1662

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