GENERAL INFO

Title: 000162020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.114929931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6248 -0.7389 1.2163 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9415 -86.5266 -79.2296 -8.0418 10.6610 1.6645

JOB |

Energies

Energy Value Units
SCF Done: -546.114928644 Eh
Zero-point correction 0.333896 Eh
Thermal correction to Energy 0.351499 Eh
Thermal correction to Enthalpy 0.352443 Eh
Thermal correction to Gibbs Free Energy 0.285549 Eh
Sum of electronic and zero-point Energies -545.781033 Eh
Sum of electronic and thermal Energies -545.763430 Eh
Sum of electronic and thermal Enthalpies -545.762486 Eh
Sum of electronic and thermal Free Energies -545.829380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6191 -0.6926 1.2506 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6150 -86.4180 -79.4161 -7.5674 10.9506 2.0418

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