GENERAL INFO

Title: 000145155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 1
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: -701.880161626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2384 -1.8587 -0.2871 1.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0115 -107.0032 -107.9016 -16.2470 -2.4860 -0.9500

JOB |

Energies

Energy Value Units
SCF Done: -701.880108900 Eh
Zero-point correction 0.422400 Eh
Thermal correction to Energy 0.444697 Eh
Thermal correction to Enthalpy 0.445641 Eh
Thermal correction to Gibbs Free Energy 0.367335 Eh
Sum of electronic and zero-point Energies -701.457709 Eh
Sum of electronic and thermal Energies -701.435412 Eh
Sum of electronic and thermal Enthalpies -701.434468 Eh
Sum of electronic and thermal Free Energies -701.512774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2344 -1.8760 0.1427 1.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9155 -107.5702 -107.4341 -16.2641 1.2862 -1.0433

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