GENERAL INFO

Title: 000146661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1146.59045805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5552 -1.2963 1.4573 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1385 -134.6882 -138.0099 -6.2324 -4.0639 7.1593

JOB |

Energies

Energy Value Units
SCF Done: -1146.59043662 Eh
Zero-point correction 0.324993 Eh
Thermal correction to Energy 0.346798 Eh
Thermal correction to Enthalpy 0.347743 Eh
Thermal correction to Gibbs Free Energy 0.273668 Eh
Sum of electronic and zero-point Energies -1146.265444 Eh
Sum of electronic and thermal Energies -1146.243638 Eh
Sum of electronic and thermal Enthalpies -1146.242694 Eh
Sum of electronic and thermal Free Energies -1146.316768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5150 -1.3072 -1.5407 4.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4363 -131.7340 -139.7269 8.3360 -3.5377 -6.7405

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