GENERAL INFO

Title: 000188581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -993.519478215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2784 -7.5146 -0.0054 8.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3421 -143.0105 -140.9907 -6.7291 -0.0077 -0.0316

JOB |

Energies

Energy Value Units
SCF Done: -993.519457129 Eh
Zero-point correction 0.246853 Eh
Thermal correction to Energy 0.262698 Eh
Thermal correction to Enthalpy 0.263642 Eh
Thermal correction to Gibbs Free Energy 0.204188 Eh
Sum of electronic and zero-point Energies -993.272604 Eh
Sum of electronic and thermal Energies -993.256759 Eh
Sum of electronic and thermal Enthalpies -993.255815 Eh
Sum of electronic and thermal Free Energies -993.315269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3756 -7.4584 -0.0054 8.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4089 -142.5402 -140.9903 -6.9940 -0.0084 -0.0320

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