GENERAL INFO

Title: 000227829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O
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: -661.494433705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3249 -0.7768 0.4595 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7871 -98.8757 -97.3240 4.0248 -0.8529 -0.1661

JOB |

Energies

Energy Value Units
SCF Done: -661.494394783 Eh
Zero-point correction 0.375734 Eh
Thermal correction to Energy 0.393614 Eh
Thermal correction to Enthalpy 0.394559 Eh
Thermal correction to Gibbs Free Energy 0.331346 Eh
Sum of electronic and zero-point Energies -661.118661 Eh
Sum of electronic and thermal Energies -661.100780 Eh
Sum of electronic and thermal Enthalpies -661.099836 Eh
Sum of electronic and thermal Free Energies -661.163049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3051 -0.8107 -0.4566 1.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4535 -99.0805 -97.3111 -4.2467 -0.8054 0.1616

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