GENERAL INFO

Title: 000115831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -700.737969054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5016 -0.3829 -0.6611 1.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0484 -105.6671 -109.2327 -0.1802 1.5117 -0.7871

JOB |

Energies

Energy Value Units
SCF Done: -700.737917933 Eh
Zero-point correction 0.404293 Eh
Thermal correction to Energy 0.422652 Eh
Thermal correction to Enthalpy 0.423596 Eh
Thermal correction to Gibbs Free Energy 0.360773 Eh
Sum of electronic and zero-point Energies -700.333625 Eh
Sum of electronic and thermal Energies -700.315266 Eh
Sum of electronic and thermal Enthalpies -700.314322 Eh
Sum of electronic and thermal Free Energies -700.377145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4852 0.3528 0.7122 1.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7721 -105.5665 -109.3867 0.3553 -1.3335 -0.5490

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