GENERAL INFO

Title: 000278639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O6
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: -1147.83485974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2822 -2.5626 -2.9196 3.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7269 -130.1765 -141.8102 3.9748 -10.3747 4.1719

JOB |

Energies

Energy Value Units
SCF Done: -1147.83485983 Eh
Zero-point correction 0.347211 Eh
Thermal correction to Energy 0.370520 Eh
Thermal correction to Enthalpy 0.371464 Eh
Thermal correction to Gibbs Free Energy 0.289206 Eh
Sum of electronic and zero-point Energies -1147.487648 Eh
Sum of electronic and thermal Energies -1147.464340 Eh
Sum of electronic and thermal Enthalpies -1147.463395 Eh
Sum of electronic and thermal Free Energies -1147.545654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2996 2.6022 -2.5905 3.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2712 -131.5299 -139.6862 5.3093 10.0004 -4.8083

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