GENERAL INFO

Title: 000092762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -661.497919922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8110 0.4556 0.9787 2.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8962 -99.7442 -101.9481 2.9623 0.2912 -0.6191

JOB |

Energies

Energy Value Units
SCF Done: -661.497971222 Eh
Zero-point correction 0.376335 Eh
Thermal correction to Energy 0.393591 Eh
Thermal correction to Enthalpy 0.394535 Eh
Thermal correction to Gibbs Free Energy 0.333642 Eh
Sum of electronic and zero-point Energies -661.121637 Eh
Sum of electronic and thermal Energies -661.104380 Eh
Sum of electronic and thermal Enthalpies -661.103436 Eh
Sum of electronic and thermal Free Energies -661.164330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8276 0.4080 -0.9688 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0687 -99.8877 -101.9177 -2.6869 0.1645 0.6359

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