GENERAL INFO

Title: 000253036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
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: -881.686267877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8327 -5.5563 0.2534 6.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4657 -130.3952 -129.5752 19.4665 1.5469 -0.1901

JOB |

Energies

Energy Value Units
SCF Done: -881.686261401 Eh
Zero-point correction 0.270001 Eh
Thermal correction to Energy 0.287152 Eh
Thermal correction to Enthalpy 0.288096 Eh
Thermal correction to Gibbs Free Energy 0.222564 Eh
Sum of electronic and zero-point Energies -881.416260 Eh
Sum of electronic and thermal Energies -881.399109 Eh
Sum of electronic and thermal Enthalpies -881.398165 Eh
Sum of electronic and thermal Free Energies -881.463697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8865 -5.5341 -0.0313 6.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7721 -129.9120 -129.6361 19.6318 2.2518 -0.5039

Report data Creative Commons License
This HTML file Creative Commons License