GENERAL INFO

Title: 000134021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 8 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: -1179.57789665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8550 -2.1334 1.0995 4.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3919 -106.3509 -93.4638 -8.8182 7.0243 -5.5561

JOB |

Energies

Energy Value Units
SCF Done: -1179.57794950 Eh
Zero-point correction 0.228632 Eh
Thermal correction to Energy 0.248109 Eh
Thermal correction to Enthalpy 0.249053 Eh
Thermal correction to Gibbs Free Energy 0.178947 Eh
Sum of electronic and zero-point Energies -1179.349317 Eh
Sum of electronic and thermal Energies -1179.329840 Eh
Sum of electronic and thermal Enthalpies -1179.328896 Eh
Sum of electronic and thermal Free Energies -1179.399003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9189 2.0281 1.0745 4.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7765 -104.8355 -95.1623 -10.5512 -6.0533 6.3769

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