GENERAL INFO

Title: 000269561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.714983619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 -0.8784 -0.0641 0.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3519 -105.6865 -113.5264 8.2032 2.2760 1.5136

JOB |

Energies

Energy Value Units
SCF Done: -842.714990036 Eh
Zero-point correction 0.256182 Eh
Thermal correction to Energy 0.271743 Eh
Thermal correction to Enthalpy 0.272687 Eh
Thermal correction to Gibbs Free Energy 0.213349 Eh
Sum of electronic and zero-point Energies -842.458808 Eh
Sum of electronic and thermal Energies -842.443247 Eh
Sum of electronic and thermal Enthalpies -842.442303 Eh
Sum of electronic and thermal Free Energies -842.501641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 0.8804 -0.0187 0.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2032 -105.3431 -113.8347 -8.2833 0.0443 0.0669

Report data Creative Commons License
This HTML file Creative Commons License