GENERAL INFO

Title: 000013246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 1
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: -544.944608573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3409 0.3749 -2.6313 2.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8836 -78.6059 -85.1326 0.4353 7.8291 -1.0037

JOB |

Energies

Energy Value Units
SCF Done: -544.944642261 Eh
Zero-point correction 0.317584 Eh
Thermal correction to Energy 0.331222 Eh
Thermal correction to Enthalpy 0.332166 Eh
Thermal correction to Gibbs Free Energy 0.278435 Eh
Sum of electronic and zero-point Energies -544.627059 Eh
Sum of electronic and thermal Energies -544.613420 Eh
Sum of electronic and thermal Enthalpies -544.612476 Eh
Sum of electronic and thermal Free Energies -544.666207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3268 -0.3841 -2.6372 2.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8766 -78.5872 -85.3290 0.4475 -7.9619 1.0801

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