GENERAL INFO

Title: 000180226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -771.089049292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2436 3.0894 0.5496 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0867 -117.4770 -104.3648 2.4045 3.8699 -4.2485

JOB |

Energies

Energy Value Units
SCF Done: -771.088995302 Eh
Zero-point correction 0.319088 Eh
Thermal correction to Energy 0.336014 Eh
Thermal correction to Enthalpy 0.336958 Eh
Thermal correction to Gibbs Free Energy 0.275299 Eh
Sum of electronic and zero-point Energies -770.769908 Eh
Sum of electronic and thermal Energies -770.752982 Eh
Sum of electronic and thermal Enthalpies -770.752038 Eh
Sum of electronic and thermal Free Energies -770.813696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2475 -3.0438 0.7382 5.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0079 -117.1712 -104.9831 2.6845 -4.2703 5.1361

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