GENERAL INFO

Title: 000168797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103019
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: -1182.31703232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -0.8751 -0.4034 1.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8188 -158.9988 -147.3413 -20.6773 -10.2805 -2.4984

JOB |

Energies

Energy Value Units
SCF Done: -1182.31704286 Eh
Zero-point correction 0.285220 Eh
Thermal correction to Energy 0.305924 Eh
Thermal correction to Enthalpy 0.306868 Eh
Thermal correction to Gibbs Free Energy 0.236857 Eh
Sum of electronic and zero-point Energies -1182.031823 Eh
Sum of electronic and thermal Energies -1182.011119 Eh
Sum of electronic and thermal Enthalpies -1182.010174 Eh
Sum of electronic and thermal Free Energies -1182.080186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 0.8558 -0.4333 1.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1695 -158.3350 -147.6220 -21.3239 10.5127 2.8392

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