GENERAL INFO

Title: 000268553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164330
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: -768.746555125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0206 -1.3860 1.0809 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2815 -98.8783 -110.4410 7.2409 2.8560 0.5387

JOB |

Energies

Energy Value Units
SCF Done: -768.746530917 Eh
Zero-point correction 0.278736 Eh
Thermal correction to Energy 0.292868 Eh
Thermal correction to Enthalpy 0.293812 Eh
Thermal correction to Gibbs Free Energy 0.238772 Eh
Sum of electronic and zero-point Energies -768.467795 Eh
Sum of electronic and thermal Energies -768.453663 Eh
Sum of electronic and thermal Enthalpies -768.452718 Eh
Sum of electronic and thermal Free Energies -768.507759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0368 -1.3336 1.1159 2.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6788 -99.1687 -110.4511 6.9025 2.8053 0.2620

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