GENERAL INFO

Title: 000029639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1026.91409700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6164 0.2654 3.4161 4.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1719 -72.9140 -91.3144 -5.4835 -11.1200 -3.5558

JOB |

Energies

Energy Value Units
SCF Done: -1026.91408209 Eh
Zero-point correction 0.174124 Eh
Thermal correction to Energy 0.190898 Eh
Thermal correction to Enthalpy 0.191842 Eh
Thermal correction to Gibbs Free Energy 0.127532 Eh
Sum of electronic and zero-point Energies -1026.739958 Eh
Sum of electronic and thermal Energies -1026.723184 Eh
Sum of electronic and thermal Enthalpies -1026.722240 Eh
Sum of electronic and thermal Free Energies -1026.786550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6053 0.6044 3.3806 4.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8298 -74.8751 -89.9189 -7.2791 -9.3052 -6.1429

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