GENERAL INFO

Title: 000290300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.862720070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9207 -0.5256 -1.4508 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0116 -107.8245 -106.2036 -4.4347 -0.8988 -7.2780

JOB |

Energies

Energy Value Units
SCF Done: -843.862688958 Eh
Zero-point correction 0.279214 Eh
Thermal correction to Energy 0.295635 Eh
Thermal correction to Enthalpy 0.296579 Eh
Thermal correction to Gibbs Free Energy 0.231354 Eh
Sum of electronic and zero-point Energies -843.583475 Eh
Sum of electronic and thermal Energies -843.567054 Eh
Sum of electronic and thermal Enthalpies -843.566110 Eh
Sum of electronic and thermal Free Energies -843.631335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9071 0.7100 -1.3993 3.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9047 -99.7663 -114.3785 -2.3790 -3.7011 -0.8478

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