GENERAL INFO

Title: 000030314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2
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: -768.757038399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 0.9727 1.0001 1.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4006 -99.1772 -102.6667 2.0794 -1.9811 -3.8166

JOB |

Energies

Energy Value Units
SCF Done: -768.756978721 Eh
Zero-point correction 0.273316 Eh
Thermal correction to Energy 0.289843 Eh
Thermal correction to Enthalpy 0.290787 Eh
Thermal correction to Gibbs Free Energy 0.225502 Eh
Sum of electronic and zero-point Energies -768.483662 Eh
Sum of electronic and thermal Energies -768.467136 Eh
Sum of electronic and thermal Enthalpies -768.466192 Eh
Sum of electronic and thermal Free Energies -768.531477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 -0.8807 1.0894 1.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0046 -98.6764 -103.5021 2.0019 1.6928 3.1644

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