GENERAL INFO

Title: 000268768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O6
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: -1377.34132470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8680 -1.1063 -5.5156 6.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2182 -165.4479 -173.6548 2.0073 3.1639 -0.7686

JOB |

Energies

Energy Value Units
SCF Done: -1377.34131207 Eh
Zero-point correction 0.404202 Eh
Thermal correction to Energy 0.431911 Eh
Thermal correction to Enthalpy 0.432855 Eh
Thermal correction to Gibbs Free Energy 0.342479 Eh
Sum of electronic and zero-point Energies -1376.937110 Eh
Sum of electronic and thermal Energies -1376.909401 Eh
Sum of electronic and thermal Enthalpies -1376.908457 Eh
Sum of electronic and thermal Free Energies -1376.998833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8625 -0.2470 -5.6233 6.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6325 -164.8504 -173.9139 -4.7344 3.1165 -0.7578

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