GENERAL INFO

Title: 000263312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3
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: -958.061957877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1555 4.7938 2.8198 5.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4868 -126.8492 -130.5899 -13.2952 14.2790 -5.2100

JOB |

Energies

Energy Value Units
SCF Done: -958.062011928 Eh
Zero-point correction 0.298915 Eh
Thermal correction to Energy 0.316676 Eh
Thermal correction to Enthalpy 0.317620 Eh
Thermal correction to Gibbs Free Energy 0.253071 Eh
Sum of electronic and zero-point Energies -957.763097 Eh
Sum of electronic and thermal Energies -957.745336 Eh
Sum of electronic and thermal Enthalpies -957.744392 Eh
Sum of electronic and thermal Free Energies -957.808941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4279 -4.6809 -2.8835 5.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0652 -128.2526 -130.6539 12.7634 -14.5072 -4.2233

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