GENERAL INFO

Title: 000127485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66633
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: -1410.90651670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0580 -1.8369 -5.3509 6.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8284 -152.3946 -186.7193 8.1907 -3.8656 -2.3006

JOB |

Energies

Energy Value Units
SCF Done: -1410.90651610 Eh
Zero-point correction 0.334310 Eh
Thermal correction to Energy 0.360241 Eh
Thermal correction to Enthalpy 0.361185 Eh
Thermal correction to Gibbs Free Energy 0.278061 Eh
Sum of electronic and zero-point Energies -1410.572206 Eh
Sum of electronic and thermal Energies -1410.546275 Eh
Sum of electronic and thermal Enthalpies -1410.545331 Eh
Sum of electronic and thermal Free Energies -1410.628455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0443 1.7812 -5.3750 6.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9627 -152.4225 -187.5714 8.3716 3.4010 2.0442

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