GENERAL INFO

Title: 000000082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 O 10 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: -1480.91755331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7309 -0.5381 0.6243 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9302 -136.6342 -132.8663 2.6546 -4.5152 -0.9126

JOB |

Energies

Energy Value Units
SCF Done: -1480.91767721 Eh
Zero-point correction 0.236555 Eh
Thermal correction to Energy 0.257989 Eh
Thermal correction to Enthalpy 0.258933 Eh
Thermal correction to Gibbs Free Energy 0.184096 Eh
Sum of electronic and zero-point Energies -1480.681122 Eh
Sum of electronic and thermal Energies -1480.659689 Eh
Sum of electronic and thermal Enthalpies -1480.658744 Eh
Sum of electronic and thermal Free Energies -1480.733581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5794 1.3146 0.9875 6.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0484 -134.8440 -132.9810 6.5753 4.1222 2.2659

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