GENERAL INFO

Title: 000021672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2
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: -739.062382882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6015 1.1765 0.6742 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4535 -112.6196 -109.2873 -9.4132 -5.7558 -3.5029

JOB |

Energies

Energy Value Units
SCF Done: -739.062380458 Eh
Zero-point correction 0.422247 Eh
Thermal correction to Energy 0.444761 Eh
Thermal correction to Enthalpy 0.445705 Eh
Thermal correction to Gibbs Free Energy 0.364897 Eh
Sum of electronic and zero-point Energies -738.640133 Eh
Sum of electronic and thermal Energies -738.617619 Eh
Sum of electronic and thermal Enthalpies -738.616675 Eh
Sum of electronic and thermal Free Energies -738.697484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 1.1447 0.7234 1.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6446 -112.3457 -109.5456 -9.2918 -6.2362 -3.6067

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