GENERAL INFO

Title: 000233466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.405933321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 -0.4442 -1.0837 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5360 -86.7340 -97.9683 2.6831 -3.3714 -5.8479

JOB |

Energies

Energy Value Units
SCF Done: -691.405939061 Eh
Zero-point correction 0.243117 Eh
Thermal correction to Energy 0.256076 Eh
Thermal correction to Enthalpy 0.257020 Eh
Thermal correction to Gibbs Free Energy 0.202314 Eh
Sum of electronic and zero-point Energies -691.162822 Eh
Sum of electronic and thermal Energies -691.149863 Eh
Sum of electronic and thermal Enthalpies -691.148919 Eh
Sum of electronic and thermal Free Energies -691.203625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2289 -0.3327 1.1137 1.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5705 -85.8847 -98.7313 -2.9056 -3.5404 4.6722

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