GENERAL INFO

Title: 000151544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 8
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: -1408.67889591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9870 -6.7769 -1.7479 7.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0616 -147.9015 -163.5662 -14.3856 -9.0889 -6.3692

JOB |

Energies

Energy Value Units
SCF Done: -1408.67885345 Eh
Zero-point correction 0.303452 Eh
Thermal correction to Energy 0.328158 Eh
Thermal correction to Enthalpy 0.329103 Eh
Thermal correction to Gibbs Free Energy 0.247721 Eh
Sum of electronic and zero-point Energies -1408.375401 Eh
Sum of electronic and thermal Energies -1408.350695 Eh
Sum of electronic and thermal Enthalpies -1408.349751 Eh
Sum of electronic and thermal Free Energies -1408.431132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6504 -5.9660 2.0024 7.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0356 -141.6056 -163.7783 3.5655 -10.4844 2.7203

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