GENERAL INFO

Title: 000266746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165673
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: -539.200109702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 1.9802 -0.3182 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6979 -62.5925 -72.6894 6.4551 3.1341 -6.2109

JOB |

Energies

Energy Value Units
SCF Done: -539.200078234 Eh
Zero-point correction 0.216881 Eh
Thermal correction to Energy 0.229950 Eh
Thermal correction to Enthalpy 0.230894 Eh
Thermal correction to Gibbs Free Energy 0.175986 Eh
Sum of electronic and zero-point Energies -538.983197 Eh
Sum of electronic and thermal Energies -538.970128 Eh
Sum of electronic and thermal Enthalpies -538.969184 Eh
Sum of electronic and thermal Free Energies -539.024092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6783 2.1458 -0.0283 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8796 -61.7349 -74.1359 6.4630 3.7766 -5.2694

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