GENERAL INFO

Title: 000170687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -623.433901891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6891 0.0033 -0.0016 2.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2905 -92.6456 -92.8510 0.0189 -0.0085 0.9078

JOB |

Energies

Energy Value Units
SCF Done: -623.433898009 Eh
Zero-point correction 0.374643 Eh
Thermal correction to Energy 0.389372 Eh
Thermal correction to Enthalpy 0.390316 Eh
Thermal correction to Gibbs Free Energy 0.333466 Eh
Sum of electronic and zero-point Energies -623.059255 Eh
Sum of electronic and thermal Energies -623.044526 Eh
Sum of electronic and thermal Enthalpies -623.043582 Eh
Sum of electronic and thermal Free Energies -623.100432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6891 -0.0009 -0.0014 2.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4708 -92.6493 -92.8472 0.0023 0.0072 -0.9082

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