GENERAL INFO

Title: 000080060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -691.232875357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9191 -2.5602 0.0001 3.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8915 -86.4615 -104.3140 -13.2981 0.0012 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -691.232879700 Eh
Zero-point correction 0.227834 Eh
Thermal correction to Energy 0.241072 Eh
Thermal correction to Enthalpy 0.242016 Eh
Thermal correction to Gibbs Free Energy 0.187864 Eh
Sum of electronic and zero-point Energies -691.005045 Eh
Sum of electronic and thermal Energies -690.991808 Eh
Sum of electronic and thermal Enthalpies -690.990864 Eh
Sum of electronic and thermal Free Energies -691.045016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8902 -2.5928 0.0001 3.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0359 -86.8763 -104.3140 -13.2376 0.0017 -0.0001

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