GENERAL INFO

Title: 000248999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4
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: -841.668679722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2172 -0.0968 0.3785 1.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6477 -123.9062 -99.6328 2.1147 6.8467 7.4298

JOB |

Energies

Energy Value Units
SCF Done: -841.668637963 Eh
Zero-point correction 0.247562 Eh
Thermal correction to Energy 0.263565 Eh
Thermal correction to Enthalpy 0.264509 Eh
Thermal correction to Gibbs Free Energy 0.205528 Eh
Sum of electronic and zero-point Energies -841.421076 Eh
Sum of electronic and thermal Energies -841.405073 Eh
Sum of electronic and thermal Enthalpies -841.404129 Eh
Sum of electronic and thermal Free Energies -841.463110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2152 -0.1815 0.3533 1.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0071 -124.4571 -99.5099 0.8782 7.4667 6.3066

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