GENERAL INFO

Title: 000246606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151602
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: -730.621221388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 2.0343 1.0518 2.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2620 -97.7021 -100.2187 -1.4100 0.0457 -0.4024

JOB |

Energies

Energy Value Units
SCF Done: -730.621272097 Eh
Zero-point correction 0.268449 Eh
Thermal correction to Energy 0.283983 Eh
Thermal correction to Enthalpy 0.284927 Eh
Thermal correction to Gibbs Free Energy 0.225109 Eh
Sum of electronic and zero-point Energies -730.352824 Eh
Sum of electronic and thermal Energies -730.337289 Eh
Sum of electronic and thermal Enthalpies -730.336345 Eh
Sum of electronic and thermal Free Energies -730.396163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 -2.0826 -0.9519 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2952 -97.9676 -100.1509 1.7072 -0.4060 -0.6035

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