GENERAL INFO

Title: 000036434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 10
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: -1675.52520364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0749 -6.8911 -2.5441 7.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7303 -171.0405 -206.9741 1.1640 1.0606 -5.2753

JOB |

Energies

Energy Value Units
SCF Done: -1675.52519599 Eh
Zero-point correction 0.369874 Eh
Thermal correction to Energy 0.402277 Eh
Thermal correction to Enthalpy 0.403221 Eh
Thermal correction to Gibbs Free Energy 0.303584 Eh
Sum of electronic and zero-point Energies -1675.155322 Eh
Sum of electronic and thermal Energies -1675.122919 Eh
Sum of electronic and thermal Enthalpies -1675.121975 Eh
Sum of electronic and thermal Free Energies -1675.221612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7973 -7.0061 -2.5498 7.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6119 -170.5086 -206.2162 0.7395 1.6171 -3.6411

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