GENERAL INFO

Title: 000113932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 4
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: -806.022056132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7218 5.4915 0.4203 5.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8097 -104.1074 -104.3175 -12.1643 -3.8422 4.6541

JOB |

Energies

Energy Value Units
SCF Done: -806.022064023 Eh
Zero-point correction 0.286086 Eh
Thermal correction to Energy 0.304480 Eh
Thermal correction to Enthalpy 0.305424 Eh
Thermal correction to Gibbs Free Energy 0.237143 Eh
Sum of electronic and zero-point Energies -805.735978 Eh
Sum of electronic and thermal Energies -805.717584 Eh
Sum of electronic and thermal Enthalpies -805.716640 Eh
Sum of electronic and thermal Free Energies -805.784921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1830 5.6358 -0.3614 5.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6782 -104.1680 -104.0932 9.5672 -5.1911 -3.4535

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