GENERAL INFO

Title: 000255928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O8
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: -1564.54098443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3684 1.7612 -0.5347 2.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8844 -163.8200 -193.3115 -19.6078 -4.1686 -10.2059

JOB |

Energies

Energy Value Units
SCF Done: -1564.54095290 Eh
Zero-point correction 0.395387 Eh
Thermal correction to Energy 0.424284 Eh
Thermal correction to Enthalpy 0.425228 Eh
Thermal correction to Gibbs Free Energy 0.329147 Eh
Sum of electronic and zero-point Energies -1564.145566 Eh
Sum of electronic and thermal Energies -1564.116669 Eh
Sum of electronic and thermal Enthalpies -1564.115725 Eh
Sum of electronic and thermal Free Energies -1564.211806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0204 2.0149 -0.3979 2.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0886 -170.1503 -194.1093 14.4485 -0.4461 -11.2001

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