GENERAL INFO

Title: 000293188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190769
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: -1227.79254648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3128 -169.1192 -179.9831 -6.4597 -1.3756 -7.9815

JOB |

Energies

Energy Value Units
SCF Done: -1227.79246681 Eh
Zero-point correction 0.388766 Eh
Thermal correction to Energy 0.413639 Eh
Thermal correction to Enthalpy 0.414583 Eh
Thermal correction to Gibbs Free Energy 0.328493 Eh
Sum of electronic and zero-point Energies -1227.403701 Eh
Sum of electronic and thermal Energies -1227.378828 Eh
Sum of electronic and thermal Enthalpies -1227.377884 Eh
Sum of electronic and thermal Free Energies -1227.463974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3090 -166.8711 -182.2484 6.0565 -2.3827 5.8299

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