GENERAL INFO

Title: 000178753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 O 1
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: -574.614671078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3479 1.4853 0.0007 6.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7718 -64.9101 -85.1108 -3.0866 -0.0044 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -574.614668159 Eh
Zero-point correction 0.165921 Eh
Thermal correction to Energy 0.175642 Eh
Thermal correction to Enthalpy 0.176586 Eh
Thermal correction to Gibbs Free Energy 0.130882 Eh
Sum of electronic and zero-point Energies -574.448747 Eh
Sum of electronic and thermal Energies -574.439026 Eh
Sum of electronic and thermal Enthalpies -574.438082 Eh
Sum of electronic and thermal Free Energies -574.483786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3681 -1.3963 -0.0007 6.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6964 -64.8579 -85.1108 2.8449 0.0044 -0.0011

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