GENERAL INFO

Title: 000263211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O8
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: -1373.07682949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1491 0.0845 -4.7727 4.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5462 -168.7766 -144.3247 -3.0019 0.0468 0.3901

JOB |

Energies

Energy Value Units
SCF Done: -1373.07673338 Eh
Zero-point correction 0.340781 Eh
Thermal correction to Energy 0.366711 Eh
Thermal correction to Enthalpy 0.367655 Eh
Thermal correction to Gibbs Free Energy 0.278402 Eh
Sum of electronic and zero-point Energies -1372.735952 Eh
Sum of electronic and thermal Energies -1372.710022 Eh
Sum of electronic and thermal Enthalpies -1372.709078 Eh
Sum of electronic and thermal Free Energies -1372.798331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7728 -0.1326 -0.0893 4.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6643 -133.9887 -167.3390 0.1001 -0.2385 -7.6897

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