GENERAL INFO

Title: 000108964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -996.335239828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2787 3.1285 -1.2762 3.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7178 -102.1122 -129.3813 -6.9798 1.3815 -9.0278

JOB |

Energies

Energy Value Units
SCF Done: -996.335261796 Eh
Zero-point correction 0.314832 Eh
Thermal correction to Energy 0.336238 Eh
Thermal correction to Enthalpy 0.337182 Eh
Thermal correction to Gibbs Free Energy 0.261450 Eh
Sum of electronic and zero-point Energies -996.020430 Eh
Sum of electronic and thermal Energies -995.999024 Eh
Sum of electronic and thermal Enthalpies -995.998080 Eh
Sum of electronic and thermal Free Energies -996.073812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8348 -3.0766 0.4657 3.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8227 -97.7473 -132.1735 0.0330 0.4733 -1.2572

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