GENERAL INFO

Title: 000288294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184317
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: -1227.81253587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4743 0.0000 0.0000 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7896 -162.9425 -172.1998 0.0001 0.0002 5.6123

JOB |

Energies

Energy Value Units
SCF Done: -1227.81253142 Eh
Zero-point correction 0.392794 Eh
Thermal correction to Energy 0.415539 Eh
Thermal correction to Enthalpy 0.416483 Eh
Thermal correction to Gibbs Free Energy 0.339051 Eh
Sum of electronic and zero-point Energies -1227.419738 Eh
Sum of electronic and thermal Energies -1227.396992 Eh
Sum of electronic and thermal Enthalpies -1227.396048 Eh
Sum of electronic and thermal Free Energies -1227.473481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4744 0.0000 0.0000 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9922 -163.1094 -172.0331 0.0000 0.0000 -5.7453

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