GENERAL INFO

Title: 000291221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18O2
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: -1226.53840831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2758 1.1961 1.2023 1.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7162 -152.1033 -170.0312 -2.9745 19.5820 2.0628

JOB |

Energies

Energy Value Units
SCF Done: -1226.53838832 Eh
Zero-point correction 0.365331 Eh
Thermal correction to Energy 0.389311 Eh
Thermal correction to Enthalpy 0.390255 Eh
Thermal correction to Gibbs Free Energy 0.309720 Eh
Sum of electronic and zero-point Energies -1226.173057 Eh
Sum of electronic and thermal Energies -1226.149078 Eh
Sum of electronic and thermal Enthalpies -1226.148134 Eh
Sum of electronic and thermal Free Energies -1226.228668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3241 1.1792 -1.2072 1.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7854 -151.9809 -170.9897 3.0776 19.1710 -2.1167

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