GENERAL INFO

Title: 000243635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20O2
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: -1227.78338574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4419 2.9929 -2.9535 4.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4593 -166.5402 -170.2446 -6.0535 3.3552 8.1790

JOB |

Energies

Energy Value Units
SCF Done: -1227.78322826 Eh
Zero-point correction 0.389536 Eh
Thermal correction to Energy 0.413521 Eh
Thermal correction to Enthalpy 0.414465 Eh
Thermal correction to Gibbs Free Energy 0.333927 Eh
Sum of electronic and zero-point Energies -1227.393692 Eh
Sum of electronic and thermal Energies -1227.369707 Eh
Sum of electronic and thermal Enthalpies -1227.368763 Eh
Sum of electronic and thermal Free Energies -1227.449301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1856 3.5832 2.3480 4.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9713 -173.9653 -163.3408 -2.8182 -4.7999 -7.1937

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