GENERAL INFO

Title: 000275508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14O5
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: -1297.43578150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5246 9.7342 -0.2233 12.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8445 -182.4473 -153.0337 20.2179 7.3161 2.4279

JOB |

Energies

Energy Value Units
SCF Done: -1297.43579355 Eh
Zero-point correction 0.311780 Eh
Thermal correction to Energy 0.334328 Eh
Thermal correction to Enthalpy 0.335272 Eh
Thermal correction to Gibbs Free Energy 0.260031 Eh
Sum of electronic and zero-point Energies -1297.124014 Eh
Sum of electronic and thermal Energies -1297.101466 Eh
Sum of electronic and thermal Enthalpies -1297.100521 Eh
Sum of electronic and thermal Free Energies -1297.175762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3008 4.1421 -2.5608 12.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6388 -156.0561 -156.3153 18.4653 -2.7831 8.8010

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