GENERAL INFO

Title: 000092948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -574.840197513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6170 1.4990 -0.1257 3.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0353 -72.3649 -81.5887 3.6397 -0.5548 -1.0835

JOB |

Energies

Energy Value Units
SCF Done: -574.840218878 Eh
Zero-point correction 0.177234 Eh
Thermal correction to Energy 0.189233 Eh
Thermal correction to Enthalpy 0.190178 Eh
Thermal correction to Gibbs Free Energy 0.137709 Eh
Sum of electronic and zero-point Energies -574.662985 Eh
Sum of electronic and thermal Energies -574.650985 Eh
Sum of electronic and thermal Enthalpies -574.650041 Eh
Sum of electronic and thermal Free Energies -574.702510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6201 -1.4991 0.0033 3.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4904 -72.1464 -81.7152 -3.4718 0.0175 0.0229

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