GENERAL INFO

Title: 000192162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 O 6 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: -1101.82178719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5941 -0.6102 0.5413 5.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2510 -92.5981 -86.8265 -7.9032 -1.6966 1.1340

JOB |

Energies

Energy Value Units
SCF Done: -1101.82175303 Eh
Zero-point correction 0.163476 Eh
Thermal correction to Energy 0.179803 Eh
Thermal correction to Enthalpy 0.180747 Eh
Thermal correction to Gibbs Free Energy 0.118553 Eh
Sum of electronic and zero-point Energies -1101.658277 Eh
Sum of electronic and thermal Energies -1101.641950 Eh
Sum of electronic and thermal Enthalpies -1101.641006 Eh
Sum of electronic and thermal Free Energies -1101.703200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5181 -1.2067 0.2453 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9307 -94.3510 -87.4027 -9.7668 -1.1538 1.1618

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