GENERAL INFO

Title: 000001757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 8 P 2
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: -1786.57356051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 1.4916 -0.0369 1.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0514 -136.8326 -137.1999 -0.1691 17.3525 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -1786.57354853 Eh
Zero-point correction 0.255532 Eh
Thermal correction to Energy 0.279470 Eh
Thermal correction to Enthalpy 0.280415 Eh
Thermal correction to Gibbs Free Energy 0.197556 Eh
Sum of electronic and zero-point Energies -1786.318016 Eh
Sum of electronic and thermal Energies -1786.294078 Eh
Sum of electronic and thermal Enthalpies -1786.293134 Eh
Sum of electronic and thermal Free Energies -1786.375992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -1.4916 0.0323 1.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4888 -137.5029 -134.7636 0.1084 -11.8181 0.0021

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