GENERAL INFO

Title: 000181423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1183.38889873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1741 1.7776 3.0062 5.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4347 -137.7393 -145.8084 0.8544 -20.3843 -14.7580

JOB |

Energies

Energy Value Units
SCF Done: -1183.38893396 Eh
Zero-point correction 0.307122 Eh
Thermal correction to Energy 0.329730 Eh
Thermal correction to Enthalpy 0.330674 Eh
Thermal correction to Gibbs Free Energy 0.254315 Eh
Sum of electronic and zero-point Energies -1183.081812 Eh
Sum of electronic and thermal Energies -1183.059204 Eh
Sum of electronic and thermal Enthalpies -1183.058260 Eh
Sum of electronic and thermal Free Energies -1183.134619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0386 -1.3775 -3.3778 5.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0947 -136.0648 -150.4761 -3.1698 19.9633 -12.7472

Report data Creative Commons License
This HTML file Creative Commons License