GENERAL INFO

Title: 000191723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 8 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: -1177.18538003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3961 3.4476 -7.1805 7.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2760 -96.1808 -94.7202 -9.3320 -7.8208 0.9270

JOB |

Energies

Energy Value Units
SCF Done: -1177.18537539 Eh
Zero-point correction 0.186812 Eh
Thermal correction to Energy 0.202609 Eh
Thermal correction to Enthalpy 0.203553 Eh
Thermal correction to Gibbs Free Energy 0.143836 Eh
Sum of electronic and zero-point Energies -1176.998563 Eh
Sum of electronic and thermal Energies -1176.982767 Eh
Sum of electronic and thermal Enthalpies -1176.981823 Eh
Sum of electronic and thermal Free Energies -1177.041539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 2.5886 -7.5433 7.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6622 -98.0840 -95.6021 -12.0645 -7.4155 -1.0463

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