GENERAL INFO

Title: 000228315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O
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: -663.899122493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7797 -0.0246 0.7304 1.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3313 -104.5942 -103.1885 0.0889 -4.3619 0.0525

JOB |

Energies

Energy Value Units
SCF Done: -663.899152369 Eh
Zero-point correction 0.418985 Eh
Thermal correction to Energy 0.439128 Eh
Thermal correction to Enthalpy 0.440072 Eh
Thermal correction to Gibbs Free Energy 0.371156 Eh
Sum of electronic and zero-point Energies -663.480168 Eh
Sum of electronic and thermal Energies -663.460024 Eh
Sum of electronic and thermal Enthalpies -663.459080 Eh
Sum of electronic and thermal Free Energies -663.527996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7641 -0.0037 -0.7681 1.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0504 -104.5926 -103.3836 0.0065 4.4555 -0.0121

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