GENERAL INFO

Title: 000233389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.58812450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2533 -1.2662 -7.4430 7.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8378 -143.9563 -134.6349 -12.0147 -18.2519 -1.7077

JOB |

Energies

Energy Value Units
SCF Done: -1146.58807257 Eh
Zero-point correction 0.322040 Eh
Thermal correction to Energy 0.345030 Eh
Thermal correction to Enthalpy 0.345974 Eh
Thermal correction to Gibbs Free Energy 0.268150 Eh
Sum of electronic and zero-point Energies -1146.266033 Eh
Sum of electronic and thermal Energies -1146.243043 Eh
Sum of electronic and thermal Enthalpies -1146.242099 Eh
Sum of electronic and thermal Free Energies -1146.319922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8905 -7.3344 -1.0951 7.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5677 -129.1046 -141.5287 -19.6691 6.9368 3.3217

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