GENERAL INFO

Title: 000228343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O
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: -506.886094332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0658 0.1672 -1.0873 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2102 -73.7355 -77.9186 -1.3703 -0.0401 -2.4747

JOB |

Energies

Energy Value Units
SCF Done: -506.886109599 Eh
Zero-point correction 0.308249 Eh
Thermal correction to Energy 0.322778 Eh
Thermal correction to Enthalpy 0.323722 Eh
Thermal correction to Gibbs Free Energy 0.267385 Eh
Sum of electronic and zero-point Energies -506.577860 Eh
Sum of electronic and thermal Energies -506.563331 Eh
Sum of electronic and thermal Enthalpies -506.562387 Eh
Sum of electronic and thermal Free Energies -506.618725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 0.2413 1.1041 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3884 -73.5629 -77.9758 1.0061 -0.2473 2.4654

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