GENERAL INFO

Title: 000152357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98798
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: -536.808409249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3008 3.2690 -0.4855 3.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4367 -69.4655 -68.3762 -6.1976 3.3362 0.0899

JOB |

Energies

Energy Value Units
SCF Done: -536.808388213 Eh
Zero-point correction 0.176875 Eh
Thermal correction to Energy 0.185731 Eh
Thermal correction to Enthalpy 0.186675 Eh
Thermal correction to Gibbs Free Energy 0.142616 Eh
Sum of electronic and zero-point Energies -536.631513 Eh
Sum of electronic and thermal Energies -536.622657 Eh
Sum of electronic and thermal Enthalpies -536.621713 Eh
Sum of electronic and thermal Free Energies -536.665772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 3.2866 -0.2968 3.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5115 -69.4758 -68.4257 -6.0661 2.9246 0.0272

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