GENERAL INFO

Title: 000238811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O6
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: -953.984886915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2201 0.5588 -1.3070 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8242 -100.5230 -107.0860 2.3497 8.7041 0.6997

JOB |

Energies

Energy Value Units
SCF Done: -953.984917557 Eh
Zero-point correction 0.247166 Eh
Thermal correction to Energy 0.267422 Eh
Thermal correction to Enthalpy 0.268366 Eh
Thermal correction to Gibbs Free Energy 0.193872 Eh
Sum of electronic and zero-point Energies -953.737751 Eh
Sum of electronic and thermal Energies -953.717496 Eh
Sum of electronic and thermal Enthalpies -953.716551 Eh
Sum of electronic and thermal Free Energies -953.791045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3463 0.3488 1.0359 3.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8859 -102.0842 -105.3096 5.8688 7.5151 -1.9597

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