GENERAL INFO

Title: 000166371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103642
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: -739.058389924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7608 -0.3543 1.0364 2.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4967 -103.3170 -108.5838 5.9726 -8.7231 -1.3595

JOB |

Energies

Energy Value Units
SCF Done: -739.058393840 Eh
Zero-point correction 0.422179 Eh
Thermal correction to Energy 0.444716 Eh
Thermal correction to Enthalpy 0.445660 Eh
Thermal correction to Gibbs Free Energy 0.365705 Eh
Sum of electronic and zero-point Energies -738.636215 Eh
Sum of electronic and thermal Energies -738.613678 Eh
Sum of electronic and thermal Enthalpies -738.612734 Eh
Sum of electronic and thermal Free Energies -738.692689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7637 0.3653 1.0275 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9043 -103.3274 -108.5218 6.1516 8.7057 1.3013

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