GENERAL INFO

Title: 000188865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117477
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: -1073.18287114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1698 1.0780 0.1687 9.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1385 -128.3578 -154.2821 -8.1036 -1.4560 -0.9644

JOB |

Energies

Energy Value Units
SCF Done: -1073.18288031 Eh
Zero-point correction 0.322888 Eh
Thermal correction to Energy 0.342931 Eh
Thermal correction to Enthalpy 0.343875 Eh
Thermal correction to Gibbs Free Energy 0.274419 Eh
Sum of electronic and zero-point Energies -1072.859993 Eh
Sum of electronic and thermal Energies -1072.839949 Eh
Sum of electronic and thermal Enthalpies -1072.839005 Eh
Sum of electronic and thermal Free Energies -1072.908462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1744 1.0323 -0.2004 9.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8982 -128.2285 -154.3057 7.6286 -1.5395 0.6004

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