GENERAL INFO

Title: 000137905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -1146.14763251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 -5.7676 0.0282 5.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0992 -148.7551 -152.8299 0.0526 13.5358 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1146.14762674 Eh
Zero-point correction 0.294072 Eh
Thermal correction to Energy 0.315904 Eh
Thermal correction to Enthalpy 0.316848 Eh
Thermal correction to Gibbs Free Energy 0.238657 Eh
Sum of electronic and zero-point Energies -1145.853555 Eh
Sum of electronic and thermal Energies -1145.831723 Eh
Sum of electronic and thermal Enthalpies -1145.830778 Eh
Sum of electronic and thermal Free Energies -1145.908970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 5.7676 -0.0326 5.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9700 -150.0072 -152.9598 -0.0756 -13.2995 0.0172

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