GENERAL INFO

Title: 000222176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.956071190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 0.4029 -2.6205 2.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8485 -79.2543 -87.1495 0.1797 0.6345 -3.7419

JOB |

Energies

Energy Value Units
SCF Done: -544.956084133 Eh
Zero-point correction 0.313478 Eh
Thermal correction to Energy 0.328723 Eh
Thermal correction to Enthalpy 0.329667 Eh
Thermal correction to Gibbs Free Energy 0.271893 Eh
Sum of electronic and zero-point Energies -544.642606 Eh
Sum of electronic and thermal Energies -544.627361 Eh
Sum of electronic and thermal Enthalpies -544.626417 Eh
Sum of electronic and thermal Free Energies -544.684191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 0.4401 -2.6164 2.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8118 -79.1341 -87.3623 0.2250 0.3885 -3.6363

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