GENERAL INFO

Title: 000239542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153876
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: -618.881995448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7320 -1.0904 1.0314 2.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4795 -86.6950 -88.0983 -2.4117 2.6398 1.8967

JOB |

Energies

Energy Value Units
SCF Done: -618.881977093 Eh
Zero-point correction 0.291713 Eh
Thermal correction to Energy 0.309075 Eh
Thermal correction to Enthalpy 0.310019 Eh
Thermal correction to Gibbs Free Energy 0.243568 Eh
Sum of electronic and zero-point Energies -618.590264 Eh
Sum of electronic and thermal Energies -618.572902 Eh
Sum of electronic and thermal Enthalpies -618.571958 Eh
Sum of electronic and thermal Free Energies -618.638409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7161 1.1411 -1.0026 2.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4884 -86.8616 -87.9938 2.4954 -2.5472 1.9718

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