GENERAL INFO

Title: 000087328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57014
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: -1146.57186538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4878 -2.7667 0.0104 3.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6060 -150.4431 -134.6604 -0.6274 -0.6264 1.4606

JOB |

Energies

Energy Value Units
SCF Done: -1146.57187346 Eh
Zero-point correction 0.318606 Eh
Thermal correction to Energy 0.343994 Eh
Thermal correction to Enthalpy 0.344939 Eh
Thermal correction to Gibbs Free Energy 0.256379 Eh
Sum of electronic and zero-point Energies -1146.253267 Eh
Sum of electronic and thermal Energies -1146.227879 Eh
Sum of electronic and thermal Enthalpies -1146.226935 Eh
Sum of electronic and thermal Free Energies -1146.315494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5200 2.7362 -0.0810 3.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7239 -150.5672 -134.6505 1.2847 1.2492 1.5409

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