GENERAL INFO

Title: 000014030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 O 6 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: -1410.33986029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4328 -2.6605 1.4371 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4287 -113.2805 -98.2625 0.5459 1.0919 -3.2968

JOB |

Energies

Energy Value Units
SCF Done: -1410.33982091 Eh
Zero-point correction 0.257581 Eh
Thermal correction to Energy 0.278804 Eh
Thermal correction to Enthalpy 0.279748 Eh
Thermal correction to Gibbs Free Energy 0.204139 Eh
Sum of electronic and zero-point Energies -1410.082240 Eh
Sum of electronic and thermal Energies -1410.061017 Eh
Sum of electronic and thermal Enthalpies -1410.060072 Eh
Sum of electronic and thermal Free Energies -1410.135682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9832 2.7648 -1.8674 3.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2673 -112.0226 -97.8867 -5.8615 -1.5969 0.8256

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