GENERAL INFO

Title: 000117425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -842.931069019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1907 2.5602 2.2686 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9190 -102.8325 -111.6166 4.9313 4.2202 -4.4983

JOB |

Energies

Energy Value Units
SCF Done: -842.931055590 Eh
Zero-point correction 0.274226 Eh
Thermal correction to Energy 0.290314 Eh
Thermal correction to Enthalpy 0.291258 Eh
Thermal correction to Gibbs Free Energy 0.230974 Eh
Sum of electronic and zero-point Energies -842.656830 Eh
Sum of electronic and thermal Energies -842.640741 Eh
Sum of electronic and thermal Enthalpies -842.639797 Eh
Sum of electronic and thermal Free Energies -842.700082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2548 -2.5134 -2.2863 3.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5618 -102.3274 -111.9701 -5.8179 -4.5207 -4.4678

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