GENERAL INFO

Title: 000186831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 1
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: -697.157789630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2925 1.9232 -0.1104 1.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8393 -112.1025 -99.4639 1.4530 0.7216 3.8596

JOB |

Energies

Energy Value Units
SCF Done: -697.157788717 Eh
Zero-point correction 0.336753 Eh
Thermal correction to Energy 0.353892 Eh
Thermal correction to Enthalpy 0.354837 Eh
Thermal correction to Gibbs Free Energy 0.292619 Eh
Sum of electronic and zero-point Energies -696.821036 Eh
Sum of electronic and thermal Energies -696.803896 Eh
Sum of electronic and thermal Enthalpies -696.802952 Eh
Sum of electronic and thermal Free Energies -696.865170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2792 -1.4868 -1.2289 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6930 -103.9052 -107.5773 1.1687 0.0051 -7.1238

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