GENERAL INFO

Title: 000090910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -544.948837785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2023 0.1605 2.7752 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8017 -81.3614 -86.8768 -0.4255 6.7140 -3.0257

JOB |

Energies

Energy Value Units
SCF Done: -544.948787580 Eh
Zero-point correction 0.313561 Eh
Thermal correction to Energy 0.328521 Eh
Thermal correction to Enthalpy 0.329465 Eh
Thermal correction to Gibbs Free Energy 0.272830 Eh
Sum of electronic and zero-point Energies -544.635226 Eh
Sum of electronic and thermal Energies -544.620267 Eh
Sum of electronic and thermal Enthalpies -544.619322 Eh
Sum of electronic and thermal Free Energies -544.675958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1563 0.2337 -2.7729 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6048 -81.5169 -87.0196 0.3003 6.7052 3.2026

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