GENERAL INFO

Title: 000281862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.207975329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4837 0.7614 0.3773 6.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8308 -67.8327 -70.3686 -4.1457 -1.8113 -0.8446

JOB |

Energies

Energy Value Units
SCF Done: -539.207962244 Eh
Zero-point correction 0.220214 Eh
Thermal correction to Energy 0.231334 Eh
Thermal correction to Enthalpy 0.232278 Eh
Thermal correction to Gibbs Free Energy 0.183454 Eh
Sum of electronic and zero-point Energies -538.987748 Eh
Sum of electronic and thermal Energies -538.976629 Eh
Sum of electronic and thermal Enthalpies -538.975684 Eh
Sum of electronic and thermal Free Energies -539.024508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4698 0.8473 0.4297 6.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3167 -67.9360 -70.4395 -4.4922 -2.1353 -0.8687

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