GENERAL INFO

Title: 000144287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77328
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: -543.725725554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 0.0553 1.3842 1.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1936 -76.0771 -82.3045 -0.3631 -1.6954 1.2137

JOB |

Energies

Energy Value Units
SCF Done: -543.725747520 Eh
Zero-point correction 0.293520 Eh
Thermal correction to Energy 0.306508 Eh
Thermal correction to Enthalpy 0.307453 Eh
Thermal correction to Gibbs Free Energy 0.256033 Eh
Sum of electronic and zero-point Energies -543.432227 Eh
Sum of electronic and thermal Energies -543.419239 Eh
Sum of electronic and thermal Enthalpies -543.418295 Eh
Sum of electronic and thermal Free Energies -543.469715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 0.0428 -1.3928 1.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0789 -76.5446 -81.8863 0.9684 2.2631 0.9349

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