GENERAL INFO

Title: 000131144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -841.744608764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2161 -3.7389 0.6422 4.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7714 -99.3676 -107.9284 11.7240 0.8378 -0.7583

JOB |

Energies

Energy Value Units
SCF Done: -841.744578258 Eh
Zero-point correction 0.248469 Eh
Thermal correction to Energy 0.265403 Eh
Thermal correction to Enthalpy 0.266347 Eh
Thermal correction to Gibbs Free Energy 0.203814 Eh
Sum of electronic and zero-point Energies -841.496110 Eh
Sum of electronic and thermal Energies -841.479175 Eh
Sum of electronic and thermal Enthalpies -841.478231 Eh
Sum of electronic and thermal Free Energies -841.540765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1688 3.8333 -0.0055 4.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5172 -99.2684 -108.1779 -10.7446 0.0006 0.0142

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