GENERAL INFO

Title: 000076889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48439
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: -464.050318996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2187 1.3202 -0.5627 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5965 -60.5965 -69.3491 7.9384 -7.2833 -0.7685

JOB |

Energies

Energy Value Units
SCF Done: -464.050317619 Eh
Zero-point correction 0.214088 Eh
Thermal correction to Energy 0.224633 Eh
Thermal correction to Enthalpy 0.225577 Eh
Thermal correction to Gibbs Free Energy 0.176700 Eh
Sum of electronic and zero-point Energies -463.836229 Eh
Sum of electronic and thermal Energies -463.825685 Eh
Sum of electronic and thermal Enthalpies -463.824741 Eh
Sum of electronic and thermal Free Energies -463.873617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2088 1.3278 0.5663 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9029 -60.7233 -69.3686 -7.7524 -7.1758 0.7172

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