GENERAL INFO

Title: 000192519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114579
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: -1026.91908626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1623 -1.0800 1.7510 6.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8376 -85.1702 -85.6345 5.8038 -13.8836 -6.3786

JOB |

Energies

Energy Value Units
SCF Done: -1026.91904898 Eh
Zero-point correction 0.173355 Eh
Thermal correction to Energy 0.188480 Eh
Thermal correction to Enthalpy 0.189424 Eh
Thermal correction to Gibbs Free Energy 0.130074 Eh
Sum of electronic and zero-point Energies -1026.745694 Eh
Sum of electronic and thermal Energies -1026.730569 Eh
Sum of electronic and thermal Enthalpies -1026.729625 Eh
Sum of electronic and thermal Free Energies -1026.788975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0477 -0.1137 2.3704 6.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4974 -90.8906 -78.4073 -7.0026 -11.6264 -1.1151

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