GENERAL INFO

Title: 000016491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -779.467832392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0684 -2.5986 0.1384 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1102 -118.1325 -115.6069 -24.2279 3.8960 -0.2460

JOB |

Energies

Energy Value Units
SCF Done: -779.467780016 Eh
Zero-point correction 0.472960 Eh
Thermal correction to Energy 0.497597 Eh
Thermal correction to Enthalpy 0.498542 Eh
Thermal correction to Gibbs Free Energy 0.412680 Eh
Sum of electronic and zero-point Energies -778.994820 Eh
Sum of electronic and thermal Energies -778.970183 Eh
Sum of electronic and thermal Enthalpies -778.969238 Eh
Sum of electronic and thermal Free Energies -779.055100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0599 -2.5555 0.5259 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8444 -118.2128 -115.6717 -23.3991 7.5504 0.2764

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