GENERAL INFO

Title: 000296710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O3
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: -1302.89353055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0150 -4.0542 4.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6027 -162.2745 -169.9656 -6.9426 -0.0246 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -1302.89343283 Eh
Zero-point correction 0.391484 Eh
Thermal correction to Energy 0.417237 Eh
Thermal correction to Enthalpy 0.418181 Eh
Thermal correction to Gibbs Free Energy 0.332056 Eh
Sum of electronic and zero-point Energies -1302.501949 Eh
Sum of electronic and thermal Energies -1302.476196 Eh
Sum of electronic and thermal Enthalpies -1302.475252 Eh
Sum of electronic and thermal Free Energies -1302.561377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0063 4.0541 4.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6809 -164.2064 -170.0719 5.6255 -0.0074 0.0051

Report data Creative Commons License
This HTML file Creative Commons License