GENERAL INFO

Title: 000244470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149207
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: -620.067014711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7962 1.0974 0.2592 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9871 -91.7368 -85.0868 -10.8463 -0.0188 1.0236

JOB |

Energies

Energy Value Units
SCF Done: -620.067003447 Eh
Zero-point correction 0.315845 Eh
Thermal correction to Energy 0.333674 Eh
Thermal correction to Enthalpy 0.334619 Eh
Thermal correction to Gibbs Free Energy 0.266246 Eh
Sum of electronic and zero-point Energies -619.751158 Eh
Sum of electronic and thermal Energies -619.733329 Eh
Sum of electronic and thermal Enthalpies -619.732385 Eh
Sum of electronic and thermal Free Energies -619.800758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7933 -1.1113 -0.2165 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9205 -91.6849 -85.1897 10.8862 -0.3468 1.2703

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