GENERAL INFO

Title: 000141966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.006914443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2441 4.7703 -0.0263 5.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4306 -88.6154 -99.4435 -4.0732 0.0406 -0.0930

JOB |

Energies

Energy Value Units
SCF Done: -695.006915993 Eh
Zero-point correction 0.305154 Eh
Thermal correction to Energy 0.322787 Eh
Thermal correction to Enthalpy 0.323732 Eh
Thermal correction to Gibbs Free Energy 0.260425 Eh
Sum of electronic and zero-point Energies -694.701762 Eh
Sum of electronic and thermal Energies -694.684129 Eh
Sum of electronic and thermal Enthalpies -694.683184 Eh
Sum of electronic and thermal Free Energies -694.746491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2478 4.7687 0.0034 5.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6055 -88.5560 -99.4444 -4.2350 -0.0042 -0.0038

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