GENERAL INFO

Title: 000164991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1184.76226912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2871 -1.7650 -0.1764 5.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2869 -137.7496 -146.9802 -13.5867 1.0260 -0.8826

JOB |

Energies

Energy Value Units
SCF Done: -1184.76222850 Eh
Zero-point correction 0.330499 Eh
Thermal correction to Energy 0.352669 Eh
Thermal correction to Enthalpy 0.353613 Eh
Thermal correction to Gibbs Free Energy 0.282088 Eh
Sum of electronic and zero-point Energies -1184.431730 Eh
Sum of electronic and thermal Energies -1184.409560 Eh
Sum of electronic and thermal Enthalpies -1184.408615 Eh
Sum of electronic and thermal Free Energies -1184.480141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2594 -1.8465 -0.1761 5.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5221 -138.3765 -147.0093 -14.1251 0.8588 -0.6543

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