GENERAL INFO

Title: 000118759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 10 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: -1671.65767189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0400 2.5436 1.6107 7.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6255 -123.3018 -111.5749 1.6875 -9.0088 -4.2162

JOB |

Energies

Energy Value Units
SCF Done: -1671.65767374 Eh
Zero-point correction 0.249134 Eh
Thermal correction to Energy 0.271226 Eh
Thermal correction to Enthalpy 0.272170 Eh
Thermal correction to Gibbs Free Energy 0.197310 Eh
Sum of electronic and zero-point Energies -1671.408540 Eh
Sum of electronic and thermal Energies -1671.386448 Eh
Sum of electronic and thermal Enthalpies -1671.385504 Eh
Sum of electronic and thermal Free Energies -1671.460364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2095 3.9780 2.0619 7.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6303 -121.8133 -112.8240 -2.0766 -7.7740 -7.0126

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