GENERAL INFO

Title: 000018693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.046094550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1027 1.3862 -0.1797 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4527 -62.5581 -69.3561 2.0413 -0.0107 -2.5706

JOB |

Energies

Energy Value Units
SCF Done: -464.046107339 Eh
Zero-point correction 0.213065 Eh
Thermal correction to Energy 0.224574 Eh
Thermal correction to Enthalpy 0.225518 Eh
Thermal correction to Gibbs Free Energy 0.174434 Eh
Sum of electronic and zero-point Energies -463.833042 Eh
Sum of electronic and thermal Energies -463.821533 Eh
Sum of electronic and thermal Enthalpies -463.820589 Eh
Sum of electronic and thermal Free Energies -463.871674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0781 1.3827 -0.3075 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9858 -63.0764 -68.8131 1.7922 -0.1558 -3.1958

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