GENERAL INFO

Title: 000024120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17842
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: -538.020312342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5505 0.0263 -1.4296 1.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4466 -63.9302 -79.3080 0.0872 -5.5267 0.1437

JOB |

Energies

Energy Value Units
SCF Done: -538.020312991 Eh
Zero-point correction 0.193217 Eh
Thermal correction to Energy 0.204136 Eh
Thermal correction to Enthalpy 0.205080 Eh
Thermal correction to Gibbs Free Energy 0.154386 Eh
Sum of electronic and zero-point Energies -537.827096 Eh
Sum of electronic and thermal Energies -537.816177 Eh
Sum of electronic and thermal Enthalpies -537.815233 Eh
Sum of electronic and thermal Free Energies -537.865927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5512 0.0383 -1.4291 1.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3423 -63.9335 -79.0921 0.1363 -5.3551 0.2673

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