GENERAL INFO

Title: 000257958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.028852965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6617 -0.1988 -0.3565 4.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5702 -67.7152 -78.4165 5.4336 -0.4959 -1.0977

JOB |

Energies

Energy Value Units
SCF Done: -576.028850540 Eh
Zero-point correction 0.198834 Eh
Thermal correction to Energy 0.211828 Eh
Thermal correction to Enthalpy 0.212772 Eh
Thermal correction to Gibbs Free Energy 0.158222 Eh
Sum of electronic and zero-point Energies -575.830016 Eh
Sum of electronic and thermal Energies -575.817022 Eh
Sum of electronic and thermal Enthalpies -575.816078 Eh
Sum of electronic and thermal Free Energies -575.870629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6700 0.1608 -0.2519 4.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8755 -67.8587 -78.3574 5.7932 0.6675 1.4342

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