GENERAL INFO

Title: 000196577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 7 P 1
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: -1103.27282660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3539 3.1435 -2.9564 4.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5204 -99.6477 -88.9753 -5.0915 6.2979 -4.2758

JOB |

Energies

Energy Value Units
SCF Done: -1103.27281716 Eh
Zero-point correction 0.204823 Eh
Thermal correction to Energy 0.220140 Eh
Thermal correction to Enthalpy 0.221084 Eh
Thermal correction to Gibbs Free Energy 0.163133 Eh
Sum of electronic and zero-point Energies -1103.067994 Eh
Sum of electronic and thermal Energies -1103.052677 Eh
Sum of electronic and thermal Enthalpies -1103.051733 Eh
Sum of electronic and thermal Free Energies -1103.109684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7989 1.2417 3.8454 4.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5986 -98.9611 -87.5000 3.6584 7.3784 2.7971

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