GENERAL INFO

Title: 000226956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143588
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: -768.752371491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5217 -2.2755 -0.7663 2.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5559 -101.2306 -106.0395 10.5574 2.5501 -2.0990

JOB |

Energies

Energy Value Units
SCF Done: -768.752359998 Eh
Zero-point correction 0.274740 Eh
Thermal correction to Energy 0.291434 Eh
Thermal correction to Enthalpy 0.292378 Eh
Thermal correction to Gibbs Free Energy 0.226192 Eh
Sum of electronic and zero-point Energies -768.477620 Eh
Sum of electronic and thermal Energies -768.460926 Eh
Sum of electronic and thermal Enthalpies -768.459982 Eh
Sum of electronic and thermal Free Energies -768.526168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4368 2.2910 0.7733 2.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8302 -101.8467 -106.1452 -10.3097 -2.2723 -2.3924

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