GENERAL INFO

Title: 000180234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109626
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: -772.268267039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4555 0.6279 0.9797 1.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9356 -110.7676 -106.9757 5.8175 -7.1842 1.7824

JOB |

Energies

Energy Value Units
SCF Done: -772.268075545 Eh
Zero-point correction 0.341263 Eh
Thermal correction to Energy 0.358807 Eh
Thermal correction to Enthalpy 0.359751 Eh
Thermal correction to Gibbs Free Energy 0.297263 Eh
Sum of electronic and zero-point Energies -771.926812 Eh
Sum of electronic and thermal Energies -771.909269 Eh
Sum of electronic and thermal Enthalpies -771.908325 Eh
Sum of electronic and thermal Free Energies -771.970813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4559 -0.5220 1.0405 1.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8406 -111.1060 -106.6895 6.4871 6.6331 -1.3334

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