GENERAL INFO

Title: 000109170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.730175502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0695 -1.8816 1.6341 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6411 -86.2636 -81.9576 -5.6996 2.5251 5.7345

JOB |

Energies

Energy Value Units
SCF Done: -543.730173729 Eh
Zero-point correction 0.289559 Eh
Thermal correction to Energy 0.303938 Eh
Thermal correction to Enthalpy 0.304882 Eh
Thermal correction to Gibbs Free Energy 0.248310 Eh
Sum of electronic and zero-point Energies -543.440615 Eh
Sum of electronic and thermal Energies -543.426236 Eh
Sum of electronic and thermal Enthalpies -543.425292 Eh
Sum of electronic and thermal Free Energies -543.481864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 1.9700 -1.6487 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8679 -86.8850 -82.0010 5.3389 -2.1587 5.9340

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