GENERAL INFO

Title: 000055896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -620.085109617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9900 0.2914 -1.4450 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9126 -80.0922 -87.7295 3.4316 3.9432 1.5086

JOB |

Energies

Energy Value Units
SCF Done: -620.085119158 Eh
Zero-point correction 0.315102 Eh
Thermal correction to Energy 0.333042 Eh
Thermal correction to Enthalpy 0.333986 Eh
Thermal correction to Gibbs Free Energy 0.264740 Eh
Sum of electronic and zero-point Energies -619.770017 Eh
Sum of electronic and thermal Energies -619.752077 Eh
Sum of electronic and thermal Enthalpies -619.751133 Eh
Sum of electronic and thermal Free Energies -619.820379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 -0.3908 1.4084 2.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1955 -80.0166 -87.6296 -2.6192 -3.8427 1.8916

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