GENERAL INFO

Title: 000270486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O6
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: -1182.32685353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7227 -0.5487 -3.4133 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1858 -132.0970 -156.0564 1.8713 -2.7249 5.7296

JOB |

Energies

Energy Value Units
SCF Done: -1182.32692049 Eh
Zero-point correction 0.282466 Eh
Thermal correction to Energy 0.304652 Eh
Thermal correction to Enthalpy 0.305597 Eh
Thermal correction to Gibbs Free Energy 0.229888 Eh
Sum of electronic and zero-point Energies -1182.044455 Eh
Sum of electronic and thermal Energies -1182.022268 Eh
Sum of electronic and thermal Enthalpies -1182.021324 Eh
Sum of electronic and thermal Free Energies -1182.097032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6333 0.5728 -3.4274 3.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2876 -131.3928 -155.3172 5.2889 3.4028 -5.4109

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