GENERAL INFO

Title: 000242441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146034
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: -768.745619126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7319 0.7712 -1.0484 1.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7017 -97.2458 -103.3834 2.8377 -11.4324 3.0579

JOB |

Energies

Energy Value Units
SCF Done: -768.745616978 Eh
Zero-point correction 0.275269 Eh
Thermal correction to Energy 0.291263 Eh
Thermal correction to Enthalpy 0.292208 Eh
Thermal correction to Gibbs Free Energy 0.230629 Eh
Sum of electronic and zero-point Energies -768.470348 Eh
Sum of electronic and thermal Energies -768.454354 Eh
Sum of electronic and thermal Enthalpies -768.453409 Eh
Sum of electronic and thermal Free Energies -768.514988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6385 0.8720 -1.0300 1.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0918 -97.8333 -104.1351 3.6681 -11.1346 4.0052

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