GENERAL INFO

Title: 000296870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O9
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: -1408.91743188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1290 -2.2032 -3.9037 5.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5785 -156.4820 -164.2999 -11.4942 -3.9036 3.2388

JOB |

Energies

Energy Value Units
SCF Done: -1408.91737548 Eh
Zero-point correction 0.322134 Eh
Thermal correction to Energy 0.346282 Eh
Thermal correction to Enthalpy 0.347226 Eh
Thermal correction to Gibbs Free Energy 0.265598 Eh
Sum of electronic and zero-point Energies -1408.595242 Eh
Sum of electronic and thermal Energies -1408.571093 Eh
Sum of electronic and thermal Enthalpies -1408.570149 Eh
Sum of electronic and thermal Free Energies -1408.651777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0264 -1.9920 -4.0940 5.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8276 -158.7160 -163.4001 -9.9586 -4.3452 3.5626

Report data Creative Commons License
This HTML file Creative Commons License