GENERAL INFO

Title: 000111281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 9
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: -1371.91422918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3847 -1.9857 -2.6298 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9892 -159.4247 -159.9494 -7.6346 -15.3717 -8.5176

JOB |

Energies

Energy Value Units
SCF Done: -1371.91419636 Eh
Zero-point correction 0.332637 Eh
Thermal correction to Energy 0.358903 Eh
Thermal correction to Enthalpy 0.359847 Eh
Thermal correction to Gibbs Free Energy 0.269371 Eh
Sum of electronic and zero-point Energies -1371.581559 Eh
Sum of electronic and thermal Energies -1371.555293 Eh
Sum of electronic and thermal Enthalpies -1371.554349 Eh
Sum of electronic and thermal Free Energies -1371.644826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3945 -2.2761 2.3774 3.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8919 -161.6362 -157.8932 9.5807 -14.2624 8.4586

Report data Creative Commons License
This HTML file Creative Commons License