GENERAL INFO

Title: 000122210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 13 P 2
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: -1895.92090065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4487 1.1618 3.8614 7.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6742 -129.1483 -135.4204 -10.8265 6.6843 -7.0807

JOB |

Energies

Energy Value Units
SCF Done: -1895.92088094 Eh
Zero-point correction 0.236238 Eh
Thermal correction to Energy 0.261293 Eh
Thermal correction to Enthalpy 0.262238 Eh
Thermal correction to Gibbs Free Energy 0.178783 Eh
Sum of electronic and zero-point Energies -1895.684643 Eh
Sum of electronic and thermal Energies -1895.659588 Eh
Sum of electronic and thermal Enthalpies -1895.658643 Eh
Sum of electronic and thermal Free Energies -1895.742098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4791 -0.8303 3.8957 7.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2921 -130.5137 -135.7774 -11.8738 -7.3131 7.2406

Report data Creative Commons License
This HTML file Creative Commons License