GENERAL INFO

Title: 000234713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O2
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: -1075.58745148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7619 5.8640 1.2196 6.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2254 -159.5849 -160.1003 0.9037 -3.2414 0.1587

JOB |

Energies

Energy Value Units
SCF Done: -1075.58741121 Eh
Zero-point correction 0.365445 Eh
Thermal correction to Energy 0.387794 Eh
Thermal correction to Enthalpy 0.388739 Eh
Thermal correction to Gibbs Free Energy 0.310099 Eh
Sum of electronic and zero-point Energies -1075.221966 Eh
Sum of electronic and thermal Energies -1075.199617 Eh
Sum of electronic and thermal Enthalpies -1075.198673 Eh
Sum of electronic and thermal Free Energies -1075.277312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9521 -5.9296 -0.0631 6.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5137 -160.3417 -160.3714 -2.2710 0.3594 -0.6861

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