GENERAL INFO

Title: 000121920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 18 P 4
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: -2955.22486477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1171 1.4086 1.3342 5.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6696 -211.8255 -194.9963 2.4343 -14.6662 12.9613

JOB |

Energies

Energy Value Units
SCF Done: -2955.22498934 Eh
Zero-point correction 0.277882 Eh
Thermal correction to Energy 0.309104 Eh
Thermal correction to Enthalpy 0.310048 Eh
Thermal correction to Gibbs Free Energy 0.217619 Eh
Sum of electronic and zero-point Energies -2954.947107 Eh
Sum of electronic and thermal Energies -2954.915885 Eh
Sum of electronic and thermal Enthalpies -2954.914941 Eh
Sum of electronic and thermal Free Energies -2955.007370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9612 -1.1928 -1.9772 5.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0468 -196.1696 -209.4323 -14.7452 3.9726 13.1067

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