GENERAL INFO

Title: 000251527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.924921908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2115 -0.9615 2.2711 4.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7905 -90.9930 -109.3492 6.8009 10.2868 -0.6751

JOB |

Energies

Energy Value Units
SCF Done: -769.924941342 Eh
Zero-point correction 0.299810 Eh
Thermal correction to Energy 0.315267 Eh
Thermal correction to Enthalpy 0.316212 Eh
Thermal correction to Gibbs Free Energy 0.256110 Eh
Sum of electronic and zero-point Energies -769.625132 Eh
Sum of electronic and thermal Energies -769.609674 Eh
Sum of electronic and thermal Enthalpies -769.608730 Eh
Sum of electronic and thermal Free Energies -769.668832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1967 -0.9190 2.3157 4.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3376 -91.1294 -109.5046 7.1033 10.4757 -0.8933

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