GENERAL INFO

Title: 000228329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142428
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: -544.955840089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 2.7004 -1.2955 3.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9276 -88.7301 -82.4684 1.3129 -0.6662 3.2175

JOB |

Energies

Energy Value Units
SCF Done: -544.955745504 Eh
Zero-point correction 0.313174 Eh
Thermal correction to Energy 0.328336 Eh
Thermal correction to Enthalpy 0.329280 Eh
Thermal correction to Gibbs Free Energy 0.272028 Eh
Sum of electronic and zero-point Energies -544.642572 Eh
Sum of electronic and thermal Energies -544.627410 Eh
Sum of electronic and thermal Enthalpies -544.626466 Eh
Sum of electronic and thermal Free Energies -544.683717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3778 2.8027 -1.0736 3.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9295 -89.2396 -81.8830 1.3224 -0.4915 2.5481

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