GENERAL INFO

Title: 000222564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O
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: -547.331159548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 -1.3055 0.1272 1.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7626 -88.7456 -82.9835 -0.9132 -2.1500 -0.7777

JOB |

Energies

Energy Value Units
SCF Done: -547.331211158 Eh
Zero-point correction 0.356207 Eh
Thermal correction to Energy 0.373876 Eh
Thermal correction to Enthalpy 0.374820 Eh
Thermal correction to Gibbs Free Energy 0.312014 Eh
Sum of electronic and zero-point Energies -546.975004 Eh
Sum of electronic and thermal Energies -546.957335 Eh
Sum of electronic and thermal Enthalpies -546.956391 Eh
Sum of electronic and thermal Free Energies -547.019197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0962 1.3216 -0.0042 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6704 -88.6053 -83.2305 -0.6807 2.2248 1.2695

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