GENERAL INFO

Title: 000100478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 5
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: -878.786354842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6545 -2.6846 -0.8725 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3589 -97.5152 -110.0701 -0.0349 -1.3950 1.2535

JOB |

Energies

Energy Value Units
SCF Done: -878.786340905 Eh
Zero-point correction 0.244850 Eh
Thermal correction to Energy 0.263637 Eh
Thermal correction to Enthalpy 0.264581 Eh
Thermal correction to Gibbs Free Energy 0.195688 Eh
Sum of electronic and zero-point Energies -878.541491 Eh
Sum of electronic and thermal Energies -878.522704 Eh
Sum of electronic and thermal Enthalpies -878.521760 Eh
Sum of electronic and thermal Free Energies -878.590653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5001 2.8961 0.2620 3.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3006 -98.7215 -108.9069 -2.1170 1.7199 3.8246

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