GENERAL INFO

Title: 000108455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2
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: -691.407579240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0198 1.4569 0.3476 1.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1709 -90.5936 -92.2535 -3.1711 -2.6665 1.1788

JOB |

Energies

Energy Value Units
SCF Done: -691.407582884 Eh
Zero-point correction 0.239925 Eh
Thermal correction to Energy 0.254355 Eh
Thermal correction to Enthalpy 0.255299 Eh
Thermal correction to Gibbs Free Energy 0.199042 Eh
Sum of electronic and zero-point Energies -691.167658 Eh
Sum of electronic and thermal Energies -691.153228 Eh
Sum of electronic and thermal Enthalpies -691.152284 Eh
Sum of electronic and thermal Free Energies -691.208540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 1.4962 -0.0600 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2445 -89.9132 -92.8319 -3.6896 -1.5872 0.5499

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