GENERAL INFO

Title: 000224245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O
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: -703.146927085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 -1.3517 -0.5726 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5844 -110.6469 -108.0900 -5.6285 -3.8916 -2.8882

JOB |

Energies

Energy Value Units
SCF Done: -703.146940007 Eh
Zero-point correction 0.448421 Eh
Thermal correction to Energy 0.469939 Eh
Thermal correction to Enthalpy 0.470883 Eh
Thermal correction to Gibbs Free Energy 0.395049 Eh
Sum of electronic and zero-point Energies -702.698519 Eh
Sum of electronic and thermal Energies -702.677001 Eh
Sum of electronic and thermal Enthalpies -702.676057 Eh
Sum of electronic and thermal Free Energies -702.751891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 -1.3721 0.5643 1.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5289 -110.5774 -107.8666 5.9890 -4.0019 2.6894

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