GENERAL INFO

Title: 000263071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O9
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: -1639.72871577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7703 -4.9764 -0.0406 6.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9393 -215.4817 -182.6798 -4.2600 -0.5055 8.4925

JOB |

Energies

Energy Value Units
SCF Done: -1639.72873003 Eh
Zero-point correction 0.396336 Eh
Thermal correction to Energy 0.428022 Eh
Thermal correction to Enthalpy 0.428967 Eh
Thermal correction to Gibbs Free Energy 0.331501 Eh
Sum of electronic and zero-point Energies -1639.332394 Eh
Sum of electronic and thermal Energies -1639.300708 Eh
Sum of electronic and thermal Enthalpies -1639.299764 Eh
Sum of electronic and thermal Free Energies -1639.397229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2565 3.3283 -0.5236 6.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1844 -208.6962 -184.6090 -8.7074 -0.1075 -10.5272

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