GENERAL INFO

Title: 000255228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.721003821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9952 2.3020 -1.6642 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4250 -99.5990 -109.7357 -2.3276 5.9212 -4.9547

JOB |

Energies

Energy Value Units
SCF Done: -768.720986263 Eh
Zero-point correction 0.275902 Eh
Thermal correction to Energy 0.291578 Eh
Thermal correction to Enthalpy 0.292523 Eh
Thermal correction to Gibbs Free Energy 0.230371 Eh
Sum of electronic and zero-point Energies -768.445084 Eh
Sum of electronic and thermal Energies -768.429408 Eh
Sum of electronic and thermal Enthalpies -768.428464 Eh
Sum of electronic and thermal Free Energies -768.490615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9814 2.7703 -0.6484 3.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9616 -97.7500 -111.3120 -4.1317 5.5651 0.0097

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