GENERAL INFO

Title: 000107758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84822
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: -2955.19333058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6961 -1.8431 -2.1204 5.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4617 -210.6284 -208.0989 38.9401 -13.7543 14.2031

JOB |

Energies

Energy Value Units
SCF Done: -2955.19334368 Eh
Zero-point correction 0.278332 Eh
Thermal correction to Energy 0.311650 Eh
Thermal correction to Enthalpy 0.312594 Eh
Thermal correction to Gibbs Free Energy 0.212983 Eh
Sum of electronic and zero-point Energies -2954.915012 Eh
Sum of electronic and thermal Energies -2954.881694 Eh
Sum of electronic and thermal Enthalpies -2954.880750 Eh
Sum of electronic and thermal Free Energies -2954.980361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7719 -4.8868 -2.3368 5.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6135 -224.3571 -207.1296 -28.9743 -0.5014 22.0537

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