GENERAL INFO

Title: 000176782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -807.782455192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3198 0.0622 -1.3696 1.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8333 -101.9761 -126.4287 -3.0138 -1.1773 0.3342

JOB |

Energies

Energy Value Units
SCF Done: -807.782487539 Eh
Zero-point correction 0.289290 Eh
Thermal correction to Energy 0.305548 Eh
Thermal correction to Enthalpy 0.306493 Eh
Thermal correction to Gibbs Free Energy 0.246244 Eh
Sum of electronic and zero-point Energies -807.493198 Eh
Sum of electronic and thermal Energies -807.476939 Eh
Sum of electronic and thermal Enthalpies -807.475995 Eh
Sum of electronic and thermal Free Energies -807.536244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3297 -0.0668 1.3601 1.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7760 -102.1858 -126.4469 2.7161 1.5349 1.1540

Report data Creative Commons License
This HTML file Creative Commons License