GENERAL INFO

Title: 000274383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169930
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: -768.749955771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 -1.0785 -1.0722 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6197 -104.6407 -102.9529 2.2401 3.2006 -1.0935

JOB |

Energies

Energy Value Units
SCF Done: -768.749947501 Eh
Zero-point correction 0.275455 Eh
Thermal correction to Energy 0.291708 Eh
Thermal correction to Enthalpy 0.292653 Eh
Thermal correction to Gibbs Free Energy 0.228191 Eh
Sum of electronic and zero-point Energies -768.474493 Eh
Sum of electronic and thermal Energies -768.458239 Eh
Sum of electronic and thermal Enthalpies -768.457295 Eh
Sum of electronic and thermal Free Energies -768.521757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0652 1.1427 -1.0084 1.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9316 -104.5849 -102.5941 2.4447 -3.1272 0.7924

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