GENERAL INFO

Title: 000041509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.830848778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 -0.6589 -1.3213 1.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3671 -53.7311 -59.2092 -0.0033 2.6991 -4.6951

JOB |

Energies

Energy Value Units
SCF Done: -423.830873336 Eh
Zero-point correction 0.175971 Eh
Thermal correction to Energy 0.187009 Eh
Thermal correction to Enthalpy 0.187953 Eh
Thermal correction to Gibbs Free Energy 0.137861 Eh
Sum of electronic and zero-point Energies -423.654903 Eh
Sum of electronic and thermal Energies -423.643865 Eh
Sum of electronic and thermal Enthalpies -423.642920 Eh
Sum of electronic and thermal Free Energies -423.693012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2507 -1.1315 0.9198 1.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6864 -57.3179 -55.1959 -2.6492 3.0657 4.6308

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