GENERAL INFO

Title: 000128149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 6
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: -1182.32192051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8670 2.9451 -1.1099 3.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7248 -142.5080 -146.9749 -28.2028 5.8687 -4.0094

JOB |

Energies

Energy Value Units
SCF Done: -1182.32193863 Eh
Zero-point correction 0.285561 Eh
Thermal correction to Energy 0.306287 Eh
Thermal correction to Enthalpy 0.307231 Eh
Thermal correction to Gibbs Free Energy 0.237294 Eh
Sum of electronic and zero-point Energies -1182.036378 Eh
Sum of electronic and thermal Energies -1182.015652 Eh
Sum of electronic and thermal Enthalpies -1182.014708 Eh
Sum of electronic and thermal Free Energies -1182.084645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9060 2.8804 -1.2411 3.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2891 -141.9354 -146.6536 -27.4344 6.8173 -4.1885

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