GENERAL INFO

Title: 000183233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 O 4
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: -1225.90530329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6013 -0.7643 0.3580 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9562 -155.0419 -154.7486 -0.1291 0.8011 4.6331

JOB |

Energies

Energy Value Units
SCF Done: -1225.90528258 Eh
Zero-point correction 0.374129 Eh
Thermal correction to Energy 0.396805 Eh
Thermal correction to Enthalpy 0.397749 Eh
Thermal correction to Gibbs Free Energy 0.320299 Eh
Sum of electronic and zero-point Energies -1225.531154 Eh
Sum of electronic and thermal Energies -1225.508478 Eh
Sum of electronic and thermal Enthalpies -1225.507533 Eh
Sum of electronic and thermal Free Energies -1225.584984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6368 0.5804 0.4346 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1838 -154.5826 -155.1512 -0.1602 -0.6537 -4.6513

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