GENERAL INFO

Title: 000270733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O8
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: -1526.50625057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2975 1.5710 -4.3981 4.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0594 -166.7184 -193.2364 -13.2622 -0.6680 4.7712

JOB |

Energies

Energy Value Units
SCF Done: -1526.50625688 Eh
Zero-point correction 0.387676 Eh
Thermal correction to Energy 0.417327 Eh
Thermal correction to Enthalpy 0.418272 Eh
Thermal correction to Gibbs Free Energy 0.325132 Eh
Sum of electronic and zero-point Energies -1526.118581 Eh
Sum of electronic and thermal Energies -1526.088930 Eh
Sum of electronic and thermal Enthalpies -1526.087985 Eh
Sum of electronic and thermal Free Energies -1526.181125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 1.3122 -4.4918 4.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4982 -161.0400 -193.1857 -14.0470 0.4106 3.1311

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