GENERAL INFO

Title: 000266863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2
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: -882.874694144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4833 1.1656 -2.2602 2.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9976 -114.5177 -119.7806 3.2002 3.4484 -0.1578

JOB |

Energies

Energy Value Units
SCF Done: -882.874815131 Eh
Zero-point correction 0.291763 Eh
Thermal correction to Energy 0.309691 Eh
Thermal correction to Enthalpy 0.310635 Eh
Thermal correction to Gibbs Free Energy 0.244079 Eh
Sum of electronic and zero-point Energies -882.583052 Eh
Sum of electronic and thermal Energies -882.565124 Eh
Sum of electronic and thermal Enthalpies -882.564180 Eh
Sum of electronic and thermal Free Energies -882.630737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3753 1.4619 2.1030 2.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8387 -114.8357 -119.8472 -2.6408 3.8497 -0.3844

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