GENERAL INFO

Title: 000146296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78756
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: -537.933991271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4681 -0.1878 -0.6226 1.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4619 -62.6617 -71.2456 4.5185 0.0637 3.3555

JOB |

Energies

Energy Value Units
SCF Done: -537.934018366 Eh
Zero-point correction 0.194966 Eh
Thermal correction to Energy 0.206519 Eh
Thermal correction to Enthalpy 0.207463 Eh
Thermal correction to Gibbs Free Energy 0.154213 Eh
Sum of electronic and zero-point Energies -537.739053 Eh
Sum of electronic and thermal Energies -537.727500 Eh
Sum of electronic and thermal Enthalpies -537.726556 Eh
Sum of electronic and thermal Free Energies -537.779805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4671 -0.3033 0.5772 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4711 -62.0120 -72.4717 -5.2988 -1.5628 -0.2644

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