GENERAL INFO

Title: 000154430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 O 3
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: -1069.72808815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2001 -2.4486 0.1110 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7871 -131.6326 -151.0450 3.7495 0.1257 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1069.72808784 Eh
Zero-point correction 0.268842 Eh
Thermal correction to Energy 0.287914 Eh
Thermal correction to Enthalpy 0.288858 Eh
Thermal correction to Gibbs Free Energy 0.221975 Eh
Sum of electronic and zero-point Energies -1069.459246 Eh
Sum of electronic and thermal Energies -1069.440174 Eh
Sum of electronic and thermal Enthalpies -1069.439230 Eh
Sum of electronic and thermal Free Energies -1069.506113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1721 2.4859 -0.0845 4.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2645 -131.4206 -151.0349 -3.2664 -0.1687 -0.0088

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