GENERAL INFO

Title: 000159904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 O 9 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: -1251.14377439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5843 -1.9928 0.3897 4.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0608 -120.9496 -94.5408 0.5210 5.7229 1.7377

JOB |

Energies

Energy Value Units
SCF Done: -1251.14378434 Eh
Zero-point correction 0.164599 Eh
Thermal correction to Energy 0.182696 Eh
Thermal correction to Enthalpy 0.183640 Eh
Thermal correction to Gibbs Free Energy 0.116849 Eh
Sum of electronic and zero-point Energies -1250.979185 Eh
Sum of electronic and thermal Energies -1250.961089 Eh
Sum of electronic and thermal Enthalpies -1250.960145 Eh
Sum of electronic and thermal Free Energies -1251.026936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0745 2.7177 -0.3690 4.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2864 -119.2405 -95.2663 4.7193 -6.1933 1.8559

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