GENERAL INFO

Title: 000249793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O5
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: -878.817309233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6268 -2.0605 2.6960 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1858 -85.0039 -110.5283 -12.2552 -2.5928 1.1071

JOB |

Energies

Energy Value Units
SCF Done: -878.817287552 Eh
Zero-point correction 0.244563 Eh
Thermal correction to Energy 0.263088 Eh
Thermal correction to Enthalpy 0.264032 Eh
Thermal correction to Gibbs Free Energy 0.194564 Eh
Sum of electronic and zero-point Energies -878.572725 Eh
Sum of electronic and thermal Energies -878.554199 Eh
Sum of electronic and thermal Enthalpies -878.553255 Eh
Sum of electronic and thermal Free Energies -878.622723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2745 -2.1108 2.9647 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8464 -83.7724 -111.1606 -11.3152 -0.9908 -0.3060

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