GENERAL INFO

Title: 000127484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 O 7
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: -1410.90689788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 -1.8358 -4.2039 5.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0562 -152.2212 -195.8148 7.9541 -7.4734 -0.9874

JOB |

Energies

Energy Value Units
SCF Done: -1410.90691211 Eh
Zero-point correction 0.334354 Eh
Thermal correction to Energy 0.360258 Eh
Thermal correction to Enthalpy 0.361202 Eh
Thermal correction to Gibbs Free Energy 0.278373 Eh
Sum of electronic and zero-point Energies -1410.572558 Eh
Sum of electronic and thermal Energies -1410.546654 Eh
Sum of electronic and thermal Enthalpies -1410.545710 Eh
Sum of electronic and thermal Free Energies -1410.628539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2278 1.7971 -4.1442 5.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6787 -152.2724 -196.5945 8.1082 5.4190 0.2760

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