GENERAL INFO

Title: 000257453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.689080093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0027 1.4467 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7343 -88.5799 -103.6669 12.9305 -0.0023 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -730.689020390 Eh
Zero-point correction 0.267576 Eh
Thermal correction to Energy 0.283982 Eh
Thermal correction to Enthalpy 0.284926 Eh
Thermal correction to Gibbs Free Energy 0.223298 Eh
Sum of electronic and zero-point Energies -730.421444 Eh
Sum of electronic and thermal Energies -730.405038 Eh
Sum of electronic and thermal Enthalpies -730.404094 Eh
Sum of electronic and thermal Free Energies -730.465722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0012 -1.4472 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1027 -90.2149 -103.7023 -12.3179 0.0110 -0.0110

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