GENERAL INFO

Title: 000159746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -537.933992329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4518 0.2493 0.6134 1.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4716 -62.4598 -71.4507 4.4226 -0.2900 2.9669

JOB |

Energies

Energy Value Units
SCF Done: -537.934023723 Eh
Zero-point correction 0.194945 Eh
Thermal correction to Energy 0.205580 Eh
Thermal correction to Enthalpy 0.206524 Eh
Thermal correction to Gibbs Free Energy 0.156997 Eh
Sum of electronic and zero-point Energies -537.739079 Eh
Sum of electronic and thermal Energies -537.728444 Eh
Sum of electronic and thermal Enthalpies -537.727499 Eh
Sum of electronic and thermal Free Energies -537.777027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4569 -0.3314 0.5602 1.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5014 -62.0789 -72.3940 5.2021 1.6004 -0.3531

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