GENERAL INFO

Title: 000066598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39305
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: -538.027244064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0254 1.5507 0.0486 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8826 -70.7248 -73.3281 2.8110 -0.0108 -0.0953

JOB |

Energies

Energy Value Units
SCF Done: -538.027223628 Eh
Zero-point correction 0.194954 Eh
Thermal correction to Energy 0.206058 Eh
Thermal correction to Enthalpy 0.207002 Eh
Thermal correction to Gibbs Free Energy 0.157849 Eh
Sum of electronic and zero-point Energies -537.832269 Eh
Sum of electronic and thermal Energies -537.821166 Eh
Sum of electronic and thermal Enthalpies -537.820221 Eh
Sum of electronic and thermal Free Energies -537.869375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 -1.5499 0.0007 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6076 -70.8994 -73.3202 1.6128 0.0011 -0.0009

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