GENERAL INFO

Title: 000270489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O8
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: -1488.43277613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8152 -2.3156 1.3305 3.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1782 -148.0506 -198.9126 0.4916 1.3312 -4.1854

JOB |

Energies

Energy Value Units
SCF Done: -1488.43275205 Eh
Zero-point correction 0.377093 Eh
Thermal correction to Energy 0.408430 Eh
Thermal correction to Enthalpy 0.409374 Eh
Thermal correction to Gibbs Free Energy 0.309749 Eh
Sum of electronic and zero-point Energies -1488.055659 Eh
Sum of electronic and thermal Energies -1488.024322 Eh
Sum of electronic and thermal Enthalpies -1488.023378 Eh
Sum of electronic and thermal Free Energies -1488.123003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 -2.0806 1.3242 3.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0837 -148.4098 -198.7546 -0.4091 1.0654 -4.4625

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