GENERAL INFO

Title: 000220013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128460
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: -620.121283024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4293 1.3071 -0.6263 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0210 -92.1840 -87.4826 -4.8025 2.8708 2.9216

JOB |

Energies

Energy Value Units
SCF Done: -620.121253394 Eh
Zero-point correction 0.319704 Eh
Thermal correction to Energy 0.335574 Eh
Thermal correction to Enthalpy 0.336518 Eh
Thermal correction to Gibbs Free Energy 0.272568 Eh
Sum of electronic and zero-point Energies -619.801550 Eh
Sum of electronic and thermal Energies -619.785680 Eh
Sum of electronic and thermal Enthalpies -619.784736 Eh
Sum of electronic and thermal Free Energies -619.848685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4149 -1.3212 0.6061 1.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9175 -92.4164 -87.3919 4.7675 -2.7703 2.8874

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