GENERAL INFO

Title: 000264128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O6
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: -952.713961685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5300 3.4763 2.8728 7.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7461 -103.5121 -115.3252 2.0120 -16.5359 4.3491

JOB |

Energies

Energy Value Units
SCF Done: -952.713932877 Eh
Zero-point correction 0.227655 Eh
Thermal correction to Energy 0.245714 Eh
Thermal correction to Enthalpy 0.246658 Eh
Thermal correction to Gibbs Free Energy 0.178956 Eh
Sum of electronic and zero-point Energies -952.486278 Eh
Sum of electronic and thermal Energies -952.468219 Eh
Sum of electronic and thermal Enthalpies -952.467275 Eh
Sum of electronic and thermal Free Energies -952.534977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9275 1.5141 5.0540 7.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2307 -110.4508 -109.0377 9.8699 -14.6020 5.5674

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