GENERAL INFO

Title: 000066525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39409
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: -1073.18891994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 5.0021 0.0015 5.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0138 -150.2151 -146.0979 0.0020 -24.6838 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -1073.18893893 Eh
Zero-point correction 0.322229 Eh
Thermal correction to Energy 0.342710 Eh
Thermal correction to Enthalpy 0.343654 Eh
Thermal correction to Gibbs Free Energy 0.271045 Eh
Sum of electronic and zero-point Energies -1072.866710 Eh
Sum of electronic and thermal Energies -1072.846229 Eh
Sum of electronic and thermal Enthalpies -1072.845285 Eh
Sum of electronic and thermal Free Energies -1072.917894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.1049 5.0009 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7125 -147.4001 -151.0159 24.4308 0.5065 0.0598

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