GENERAL INFO

Title: 000016833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -660.562750795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6511 -1.4986 -0.4696 1.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3851 -100.8824 -93.5805 4.1378 1.1841 -2.2976

JOB |

Energies

Energy Value Units
SCF Done: -660.562740129 Eh
Zero-point correction 0.365926 Eh
Thermal correction to Energy 0.385941 Eh
Thermal correction to Enthalpy 0.386885 Eh
Thermal correction to Gibbs Free Energy 0.314103 Eh
Sum of electronic and zero-point Energies -660.196814 Eh
Sum of electronic and thermal Energies -660.176799 Eh
Sum of electronic and thermal Enthalpies -660.175855 Eh
Sum of electronic and thermal Free Energies -660.248637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6474 -1.4593 0.5848 1.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3419 -100.4129 -94.0167 -4.1645 1.5072 2.8694

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