GENERAL INFO

Title: 000019787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15306
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: -879.033107606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2193 -2.4513 0.0510 2.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4162 -82.6396 -69.0724 -11.6823 0.1589 0.2006

JOB |

Energies

Energy Value Units
SCF Done: -879.033100932 Eh
Zero-point correction 0.211230 Eh
Thermal correction to Energy 0.226112 Eh
Thermal correction to Enthalpy 0.227057 Eh
Thermal correction to Gibbs Free Energy 0.167560 Eh
Sum of electronic and zero-point Energies -878.821871 Eh
Sum of electronic and thermal Energies -878.806989 Eh
Sum of electronic and thermal Enthalpies -878.806044 Eh
Sum of electronic and thermal Free Energies -878.865541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1763 -2.4718 0.0679 2.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3534 -83.3159 -69.0757 -10.8694 0.2100 0.3003

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