GENERAL INFO

Title: 000051146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2
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: -622.468693135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4766 0.5647 1.8382 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4802 -86.9304 -92.0249 3.7148 6.2338 1.1776

JOB |

Energies

Energy Value Units
SCF Done: -622.468596589 Eh
Zero-point correction 0.360695 Eh
Thermal correction to Energy 0.379602 Eh
Thermal correction to Enthalpy 0.380546 Eh
Thermal correction to Gibbs Free Energy 0.312847 Eh
Sum of electronic and zero-point Energies -622.107902 Eh
Sum of electronic and thermal Energies -622.088994 Eh
Sum of electronic and thermal Enthalpies -622.088050 Eh
Sum of electronic and thermal Free Energies -622.155749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5044 -0.0904 -1.8844 3.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1053 -85.7953 -92.5023 -0.7965 -5.9736 2.2080

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