GENERAL INFO

Title: 000000009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5384
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: -1253.57248834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4991 -1.0036 3.0966 4.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7869 -102.2054 -107.5669 6.1095 -15.1824 2.8955

JOB |

Energies

Energy Value Units
SCF Done: -1253.57253259 Eh
Zero-point correction 0.213643 Eh
Thermal correction to Energy 0.230892 Eh
Thermal correction to Enthalpy 0.231836 Eh
Thermal correction to Gibbs Free Energy 0.169724 Eh
Sum of electronic and zero-point Energies -1253.358890 Eh
Sum of electronic and thermal Energies -1253.341640 Eh
Sum of electronic and thermal Enthalpies -1253.340696 Eh
Sum of electronic and thermal Free Energies -1253.402809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9082 0.5792 -2.6884 4.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2696 -101.7494 -103.2403 -3.9414 13.9438 2.1491

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