GENERAL INFO

Title: 000295523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O4
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: -842.910062859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9818 0.5835 3.0041 6.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7447 -91.1744 -108.6982 -3.9355 -20.3087 -0.4281

JOB |

Energies

Energy Value Units
SCF Done: -842.910079580 Eh
Zero-point correction 0.271677 Eh
Thermal correction to Energy 0.288517 Eh
Thermal correction to Enthalpy 0.289461 Eh
Thermal correction to Gibbs Free Energy 0.227665 Eh
Sum of electronic and zero-point Energies -842.638402 Eh
Sum of electronic and thermal Energies -842.621562 Eh
Sum of electronic and thermal Enthalpies -842.620618 Eh
Sum of electronic and thermal Free Energies -842.682414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6127 0.9214 3.5758 6.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0757 -89.8760 -112.2279 -0.9849 18.4179 -4.2899

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