GENERAL INFO

Title: 000229425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O2
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: -842.491737950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4458 2.8018 -0.0202 4.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1910 -112.7105 -120.3763 13.8134 -3.4830 -0.9486

JOB |

Energies

Energy Value Units
SCF Done: -842.491768463 Eh
Zero-point correction 0.245508 Eh
Thermal correction to Energy 0.260345 Eh
Thermal correction to Enthalpy 0.261289 Eh
Thermal correction to Gibbs Free Energy 0.203961 Eh
Sum of electronic and zero-point Energies -842.246260 Eh
Sum of electronic and thermal Energies -842.231423 Eh
Sum of electronic and thermal Enthalpies -842.230479 Eh
Sum of electronic and thermal Free Energies -842.287808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4173 2.8365 0.0006 4.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1947 -113.2806 -120.6228 14.0458 -0.0027 0.0003

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