GENERAL INFO

Title: 000275016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O3
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: -811.825922956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2969 0.0063 -2.2829 2.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5878 -110.7631 -112.7733 0.1635 -1.5843 5.3168

JOB |

Energies

Energy Value Units
SCF Done: -811.826007705 Eh
Zero-point correction 0.387191 Eh
Thermal correction to Energy 0.405803 Eh
Thermal correction to Enthalpy 0.406747 Eh
Thermal correction to Gibbs Free Energy 0.341700 Eh
Sum of electronic and zero-point Energies -811.438816 Eh
Sum of electronic and thermal Energies -811.420205 Eh
Sum of electronic and thermal Enthalpies -811.419261 Eh
Sum of electronic and thermal Free Energies -811.484307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3024 -0.2131 -2.2720 2.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5693 -111.7488 -111.6711 0.2813 1.5750 -5.4519

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