GENERAL INFO

Title: 000006535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -879.023187788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 0.8507 -4.0078 4.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7173 -66.6954 -85.0252 0.0544 0.1535 1.9227

JOB |

Energies

Energy Value Units
SCF Done: -879.023139483 Eh
Zero-point correction 0.211621 Eh
Thermal correction to Energy 0.225702 Eh
Thermal correction to Enthalpy 0.226646 Eh
Thermal correction to Gibbs Free Energy 0.168419 Eh
Sum of electronic and zero-point Energies -878.811519 Eh
Sum of electronic and thermal Energies -878.797438 Eh
Sum of electronic and thermal Enthalpies -878.796494 Eh
Sum of electronic and thermal Free Energies -878.854720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 0.8084 -4.0185 4.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8611 -66.5692 -84.9267 -0.4306 1.2767 1.5201

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