GENERAL INFO

Title: 000007644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4231
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: -536.807672840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5400 1.4933 -0.0514 2.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1780 -67.9082 -74.2563 5.7483 -0.0801 -0.0781

JOB |

Energies

Energy Value Units
SCF Done: -536.807677371 Eh
Zero-point correction 0.172591 Eh
Thermal correction to Energy 0.184035 Eh
Thermal correction to Enthalpy 0.184979 Eh
Thermal correction to Gibbs Free Energy 0.133639 Eh
Sum of electronic and zero-point Energies -536.635086 Eh
Sum of electronic and thermal Energies -536.623642 Eh
Sum of electronic and thermal Enthalpies -536.622698 Eh
Sum of electronic and thermal Free Energies -536.674038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5326 -1.5018 -0.0021 2.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5970 -68.0375 -74.2561 5.4546 0.0067 -0.0212

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