GENERAL INFO

Title: 000267393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165201
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: -878.823689884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3771 3.5016 -1.3748 5.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2834 -109.5765 -105.2664 -1.9826 3.1442 -6.9436

JOB |

Energies

Energy Value Units
SCF Done: -878.823685272 Eh
Zero-point correction 0.242676 Eh
Thermal correction to Energy 0.262031 Eh
Thermal correction to Enthalpy 0.262975 Eh
Thermal correction to Gibbs Free Energy 0.190870 Eh
Sum of electronic and zero-point Energies -878.581010 Eh
Sum of electronic and thermal Energies -878.561654 Eh
Sum of electronic and thermal Enthalpies -878.560710 Eh
Sum of electronic and thermal Free Energies -878.632815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8186 4.1451 -1.2432 5.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7182 -108.9715 -106.6461 -0.5645 3.8456 -6.4088

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