GENERAL INFO

Title: 000069418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -624.650091203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2300 2.9060 -0.0116 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9326 -101.3775 -94.2149 -17.1029 0.0550 0.1025

JOB |

Energies

Energy Value Units
SCF Done: -624.650093017 Eh
Zero-point correction 0.389345 Eh
Thermal correction to Energy 0.408953 Eh
Thermal correction to Enthalpy 0.409897 Eh
Thermal correction to Gibbs Free Energy 0.338282 Eh
Sum of electronic and zero-point Energies -624.260748 Eh
Sum of electronic and thermal Energies -624.241140 Eh
Sum of electronic and thermal Enthalpies -624.240196 Eh
Sum of electronic and thermal Free Energies -624.311811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2324 -2.9058 -0.0124 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0007 -101.3670 -94.2141 17.3568 0.0947 -0.0045

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