GENERAL INFO

Title: 000187121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 4
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: -995.146717622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9724 -1.8142 -0.9077 4.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7696 -119.3197 -128.9135 5.3947 5.2719 7.3908

JOB |

Energies

Energy Value Units
SCF Done: -995.146718702 Eh
Zero-point correction 0.298113 Eh
Thermal correction to Energy 0.315919 Eh
Thermal correction to Enthalpy 0.316863 Eh
Thermal correction to Gibbs Free Energy 0.253335 Eh
Sum of electronic and zero-point Energies -994.848606 Eh
Sum of electronic and thermal Energies -994.830800 Eh
Sum of electronic and thermal Enthalpies -994.829855 Eh
Sum of electronic and thermal Free Energies -994.893383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8909 1.9838 -0.9064 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1314 -118.7374 -130.5107 6.3980 -5.0276 -6.0170

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