GENERAL INFO

Title: 000189530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -844.952987041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9268 -0.9067 0.9458 1.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8267 -103.8304 -116.8162 -4.5823 5.3064 3.6790

JOB |

Energies

Energy Value Units
SCF Done: -844.953006420 Eh
Zero-point correction 0.294999 Eh
Thermal correction to Energy 0.315006 Eh
Thermal correction to Enthalpy 0.315950 Eh
Thermal correction to Gibbs Free Energy 0.247001 Eh
Sum of electronic and zero-point Energies -844.658007 Eh
Sum of electronic and thermal Energies -844.638000 Eh
Sum of electronic and thermal Enthalpies -844.637056 Eh
Sum of electronic and thermal Free Energies -844.706005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9519 -0.9633 -0.8609 1.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2422 -104.2613 -116.0533 5.1990 5.4889 -4.4280

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