GENERAL INFO

Title: 000145236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 4
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: -1069.96352881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0179 0.0011 0.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7477 -141.5926 -135.5570 1.1573 31.6222 0.1350

JOB |

Energies

Energy Value Units
SCF Done: -1069.96355551 Eh
Zero-point correction 0.277655 Eh
Thermal correction to Energy 0.300815 Eh
Thermal correction to Enthalpy 0.301759 Eh
Thermal correction to Gibbs Free Energy 0.218434 Eh
Sum of electronic and zero-point Energies -1069.685901 Eh
Sum of electronic and thermal Energies -1069.662741 Eh
Sum of electronic and thermal Enthalpies -1069.661796 Eh
Sum of electronic and thermal Free Energies -1069.745121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0006 0.0180 0.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3667 -133.9331 -141.5950 32.9527 0.1126 -0.0970

Report data Creative Commons License
This HTML file Creative Commons License