GENERAL INFO

Title: 000133384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 2
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: -1073.23172379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3746 2.3992 -0.3276 3.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9681 -134.6441 -156.1375 -13.3868 -2.6867 1.3514

JOB |

Energies

Energy Value Units
SCF Done: -1073.23169744 Eh
Zero-point correction 0.326520 Eh
Thermal correction to Energy 0.345169 Eh
Thermal correction to Enthalpy 0.346113 Eh
Thermal correction to Gibbs Free Energy 0.280617 Eh
Sum of electronic and zero-point Energies -1072.905178 Eh
Sum of electronic and thermal Energies -1072.886529 Eh
Sum of electronic and thermal Enthalpies -1072.885585 Eh
Sum of electronic and thermal Free Energies -1072.951080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4056 2.3717 0.2999 3.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5457 -134.1682 -156.1412 12.8173 -2.7619 -1.4196

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