GENERAL INFO

Title: 000044312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -845.839533293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5458 1.6271 -0.5200 1.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6589 -119.7335 -130.7992 -1.7120 3.4975 6.9946

JOB |

Energies

Energy Value Units
SCF Done: -845.839570256 Eh
Zero-point correction 0.297579 Eh
Thermal correction to Energy 0.313980 Eh
Thermal correction to Enthalpy 0.314924 Eh
Thermal correction to Gibbs Free Energy 0.253438 Eh
Sum of electronic and zero-point Energies -845.541992 Eh
Sum of electronic and thermal Energies -845.525590 Eh
Sum of electronic and thermal Enthalpies -845.524646 Eh
Sum of electronic and thermal Free Energies -845.586132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4441 -1.6568 -0.5235 1.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0314 -119.1302 -130.8135 -2.8876 -3.9018 -6.6783

Report data Creative Commons License
This HTML file Creative Commons License