GENERAL INFO

Title: 000186561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -846.066851619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0669 1.9055 1.2545 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9804 -114.2514 -120.0215 1.0546 -5.5387 -2.0289

JOB |

Energies

Energy Value Units
SCF Done: -846.066846782 Eh
Zero-point correction 0.312647 Eh
Thermal correction to Energy 0.328903 Eh
Thermal correction to Enthalpy 0.329847 Eh
Thermal correction to Gibbs Free Energy 0.269729 Eh
Sum of electronic and zero-point Energies -845.754200 Eh
Sum of electronic and thermal Energies -845.737944 Eh
Sum of electronic and thermal Enthalpies -845.737000 Eh
Sum of electronic and thermal Free Energies -845.797117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1385 -1.9665 -1.1502 2.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5581 -114.2240 -120.2310 0.0206 5.1239 -1.9752

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