GENERAL INFO

Title: 000249219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.842558061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9005 2.5818 0.5171 2.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2335 -97.5119 -85.2991 0.5053 -0.4255 -2.6222

JOB |

Energies

Energy Value Units
SCF Done: -618.842524171 Eh
Zero-point correction 0.292386 Eh
Thermal correction to Energy 0.309425 Eh
Thermal correction to Enthalpy 0.310369 Eh
Thermal correction to Gibbs Free Energy 0.244426 Eh
Sum of electronic and zero-point Energies -618.550138 Eh
Sum of electronic and thermal Energies -618.533099 Eh
Sum of electronic and thermal Enthalpies -618.532155 Eh
Sum of electronic and thermal Free Energies -618.598098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9406 2.5867 0.4100 2.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0890 -98.2547 -85.0211 0.8890 -0.8621 -1.9898

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