GENERAL INFO

Title: 000095219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -772.325903617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0639 1.0396 -4.2732 5.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5160 -101.8055 -110.9675 7.5538 -5.7168 1.4302

JOB |

Energies

Energy Value Units
SCF Done: -772.325909574 Eh
Zero-point correction 0.344116 Eh
Thermal correction to Energy 0.361038 Eh
Thermal correction to Enthalpy 0.361982 Eh
Thermal correction to Gibbs Free Energy 0.299024 Eh
Sum of electronic and zero-point Energies -771.981794 Eh
Sum of electronic and thermal Energies -771.964872 Eh
Sum of electronic and thermal Enthalpies -771.963928 Eh
Sum of electronic and thermal Free Energies -772.026886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0630 -1.0822 -4.2634 5.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1809 -101.8910 -111.0991 7.4488 5.1979 -1.6429

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