GENERAL INFO

Title: 000091516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59025
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: -574.813456467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7029 2.1692 -0.4323 2.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4439 -75.6903 -78.3387 6.9567 -0.5941 0.3499

JOB |

Energies

Energy Value Units
SCF Done: -574.813457247 Eh
Zero-point correction 0.177259 Eh
Thermal correction to Energy 0.189869 Eh
Thermal correction to Enthalpy 0.190813 Eh
Thermal correction to Gibbs Free Energy 0.135845 Eh
Sum of electronic and zero-point Energies -574.636198 Eh
Sum of electronic and thermal Energies -574.623589 Eh
Sum of electronic and thermal Enthalpies -574.622644 Eh
Sum of electronic and thermal Free Energies -574.677613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6656 2.2399 0.0297 2.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5129 -76.1255 -78.1586 -6.0775 -0.0139 -0.2109

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