GENERAL INFO

Title: 000096130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -539.181058471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 -0.5188 -1.1611 1.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9231 -70.7326 -77.1020 1.0144 -12.5563 -2.0910

JOB |

Energies

Energy Value Units
SCF Done: -539.181060577 Eh
Zero-point correction 0.217584 Eh
Thermal correction to Energy 0.230281 Eh
Thermal correction to Enthalpy 0.231226 Eh
Thermal correction to Gibbs Free Energy 0.177174 Eh
Sum of electronic and zero-point Energies -538.963476 Eh
Sum of electronic and thermal Energies -538.950779 Eh
Sum of electronic and thermal Enthalpies -538.949835 Eh
Sum of electronic and thermal Free Energies -539.003887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 0.3811 1.2187 1.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8506 -70.1560 -77.5867 -3.1235 12.0461 -1.4552

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