GENERAL INFO

Title: 000193537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 9 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: -1253.54311388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7607 -2.7436 -0.4233 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6427 -110.3575 -95.7831 9.3879 -3.7334 -1.5248

JOB |

Energies

Energy Value Units
SCF Done: -1253.54314018 Eh
Zero-point correction 0.210792 Eh
Thermal correction to Energy 0.229179 Eh
Thermal correction to Enthalpy 0.230124 Eh
Thermal correction to Gibbs Free Energy 0.165722 Eh
Sum of electronic and zero-point Energies -1253.332349 Eh
Sum of electronic and thermal Energies -1253.313961 Eh
Sum of electronic and thermal Enthalpies -1253.313017 Eh
Sum of electronic and thermal Free Energies -1253.377418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4840 2.2143 -1.0862 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5495 -114.4719 -97.6025 9.7122 1.9808 5.4129

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