GENERAL INFO

Title: 000043673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 4 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: -955.106706976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3987 0.0004 -0.0045 9.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1883 -86.8863 -86.8919 0.0017 -0.0035 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -955.106672908 Eh
Zero-point correction 0.226520 Eh
Thermal correction to Energy 0.238933 Eh
Thermal correction to Enthalpy 0.239877 Eh
Thermal correction to Gibbs Free Energy 0.189758 Eh
Sum of electronic and zero-point Energies -954.880152 Eh
Sum of electronic and thermal Energies -954.867740 Eh
Sum of electronic and thermal Enthalpies -954.866796 Eh
Sum of electronic and thermal Free Energies -954.916915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3985 -0.0036 0.0032 9.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6007 -86.8775 -86.9009 -0.0031 0.0013 -0.0004

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