GENERAL INFO

Title: 000011406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -536.797737084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 -1.7222 0.7649 1.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3115 -71.7655 -69.3884 1.2849 -3.1443 -1.3368

JOB |

Energies

Energy Value Units
SCF Done: -536.797761992 Eh
Zero-point correction 0.172729 Eh
Thermal correction to Energy 0.183847 Eh
Thermal correction to Enthalpy 0.184792 Eh
Thermal correction to Gibbs Free Energy 0.134218 Eh
Sum of electronic and zero-point Energies -536.625033 Eh
Sum of electronic and thermal Energies -536.613915 Eh
Sum of electronic and thermal Enthalpies -536.612970 Eh
Sum of electronic and thermal Free Energies -536.663544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4598 -1.8679 -0.0416 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2972 -70.3895 -70.8237 -2.8612 -1.8926 1.8014

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