GENERAL INFO

Title: 000112637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87983
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: -620.097526289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 1.0082 1.0002 1.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0893 -85.2102 -88.9776 0.4129 5.5015 -4.6159

JOB |

Energies

Energy Value Units
SCF Done: -620.097518325 Eh
Zero-point correction 0.314048 Eh
Thermal correction to Energy 0.332253 Eh
Thermal correction to Enthalpy 0.333197 Eh
Thermal correction to Gibbs Free Energy 0.266583 Eh
Sum of electronic and zero-point Energies -619.783470 Eh
Sum of electronic and thermal Energies -619.765265 Eh
Sum of electronic and thermal Enthalpies -619.764321 Eh
Sum of electronic and thermal Free Energies -619.830935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1515 0.9157 -1.0872 1.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3249 -84.6249 -90.4241 0.2994 5.2914 3.9575

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