GENERAL INFO

Title: 000090797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 3
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: -921.114118714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 3.1354 -1.6987 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5681 -120.5903 -118.5623 7.3239 -3.4804 4.0004

JOB |

Energies

Energy Value Units
SCF Done: -921.114133855 Eh
Zero-point correction 0.311617 Eh
Thermal correction to Energy 0.331128 Eh
Thermal correction to Enthalpy 0.332073 Eh
Thermal correction to Gibbs Free Energy 0.258748 Eh
Sum of electronic and zero-point Energies -920.802517 Eh
Sum of electronic and thermal Energies -920.783005 Eh
Sum of electronic and thermal Enthalpies -920.782061 Eh
Sum of electronic and thermal Free Energies -920.855386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5346 3.2930 1.2733 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4986 -117.7382 -117.8835 -5.8257 -3.5447 -3.1739

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