GENERAL INFO

Title: 000155341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 1
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: -806.586743783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8323 1.7209 -0.0002 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7399 -96.8385 -124.5093 11.1254 -0.0018 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -806.586752099 Eh
Zero-point correction 0.268648 Eh
Thermal correction to Energy 0.283733 Eh
Thermal correction to Enthalpy 0.284678 Eh
Thermal correction to Gibbs Free Energy 0.226601 Eh
Sum of electronic and zero-point Energies -806.318104 Eh
Sum of electronic and thermal Energies -806.303019 Eh
Sum of electronic and thermal Enthalpies -806.302075 Eh
Sum of electronic and thermal Free Energies -806.360151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8699 -1.7021 0.0002 1.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4477 -97.4846 -124.5091 -10.8578 0.0017 0.0002

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