GENERAL INFO

Title: 000123912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91068
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: -1253.53626030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1843 -3.6719 -1.0861 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0881 -102.5360 -100.5422 -5.8155 -12.0976 -7.1551

JOB |

Energies

Energy Value Units
SCF Done: -1253.53614529 Eh
Zero-point correction 0.211370 Eh
Thermal correction to Energy 0.229811 Eh
Thermal correction to Enthalpy 0.230755 Eh
Thermal correction to Gibbs Free Energy 0.165685 Eh
Sum of electronic and zero-point Energies -1253.324776 Eh
Sum of electronic and thermal Energies -1253.306335 Eh
Sum of electronic and thermal Enthalpies -1253.305390 Eh
Sum of electronic and thermal Free Energies -1253.370460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0562 -4.4076 -1.0728 4.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2087 -100.0969 -99.3246 -1.7555 -12.8341 -3.2744

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