GENERAL INFO

Title: 000146804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 O 6
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: -1335.76960771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0068 1.3793 0.2486 4.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9212 -187.0161 -168.9649 -3.5983 -2.1315 3.0710

JOB |

Energies

Energy Value Units
SCF Done: -1335.76961350 Eh
Zero-point correction 0.331823 Eh
Thermal correction to Energy 0.354708 Eh
Thermal correction to Enthalpy 0.355652 Eh
Thermal correction to Gibbs Free Energy 0.280640 Eh
Sum of electronic and zero-point Energies -1335.437791 Eh
Sum of electronic and thermal Energies -1335.414906 Eh
Sum of electronic and thermal Enthalpies -1335.413961 Eh
Sum of electronic and thermal Free Energies -1335.488974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0166 1.3519 -0.2396 4.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9510 -187.0843 -168.8717 4.2923 -2.4493 -2.9893

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