GENERAL INFO

Title: 000095665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60756
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: -574.889306031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2424 -3.6671 -0.0785 6.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2404 -69.1426 -78.0956 12.2369 -0.1738 -0.0754

JOB |

Energies

Energy Value Units
SCF Done: -574.889308825 Eh
Zero-point correction 0.178400 Eh
Thermal correction to Energy 0.189089 Eh
Thermal correction to Enthalpy 0.190033 Eh
Thermal correction to Gibbs Free Energy 0.142222 Eh
Sum of electronic and zero-point Energies -574.710909 Eh
Sum of electronic and thermal Energies -574.700220 Eh
Sum of electronic and thermal Enthalpies -574.699276 Eh
Sum of electronic and thermal Free Energies -574.747087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2180 3.7017 0.0756 6.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6176 -69.3747 -78.0946 -12.5623 0.2046 -0.0890

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