GENERAL INFO

Title: 000296960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.003425988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1509 -1.9821 0.5193 2.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5625 -74.3252 -61.5954 -3.5825 -0.4957 2.6069

JOB |

Energies

Energy Value Units
SCF Done: -464.003331487 Eh
Zero-point correction 0.214887 Eh
Thermal correction to Energy 0.224901 Eh
Thermal correction to Enthalpy 0.225846 Eh
Thermal correction to Gibbs Free Energy 0.179637 Eh
Sum of electronic and zero-point Energies -463.788445 Eh
Sum of electronic and thermal Energies -463.778430 Eh
Sum of electronic and thermal Enthalpies -463.777486 Eh
Sum of electronic and thermal Free Energies -463.823694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 -1.9823 0.7400 2.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0802 -73.9191 -62.3803 -3.0396 -0.3909 3.9503

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