GENERAL INFO

Title: 000140554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 1
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: -348.702511038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5371 -0.0001 -0.0001 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7524 -47.4939 -47.8542 -0.0002 0.0000 0.1876

JOB |

Energies

Energy Value Units
SCF Done: -348.702501656 Eh
Zero-point correction 0.173653 Eh
Thermal correction to Energy 0.182189 Eh
Thermal correction to Enthalpy 0.183133 Eh
Thermal correction to Gibbs Free Energy 0.140868 Eh
Sum of electronic and zero-point Energies -348.528848 Eh
Sum of electronic and thermal Energies -348.520313 Eh
Sum of electronic and thermal Enthalpies -348.519369 Eh
Sum of electronic and thermal Free Energies -348.561633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5371 0.0001 0.0001 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3635 -47.4990 -47.8492 0.0002 0.0001 0.1922

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