GENERAL INFO

Title: 000246125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.063849843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6979 -0.8588 0.0745 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6134 -86.1724 -88.7715 1.5697 -1.9357 -1.6117

JOB |

Energies

Energy Value Units
SCF Done: -620.063848242 Eh
Zero-point correction 0.315140 Eh
Thermal correction to Energy 0.331851 Eh
Thermal correction to Enthalpy 0.332795 Eh
Thermal correction to Gibbs Free Energy 0.271851 Eh
Sum of electronic and zero-point Energies -619.748708 Eh
Sum of electronic and thermal Energies -619.731998 Eh
Sum of electronic and thermal Enthalpies -619.731054 Eh
Sum of electronic and thermal Free Energies -619.791997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6908 0.8786 0.0944 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9008 -86.2355 -88.7202 1.5465 1.9840 1.6375

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