GENERAL INFO

Title: 000012399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -704.331530785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4521 0.0000 1.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2654 -111.9420 -109.1048 0.0000 -0.0061 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -704.331530846 Eh
Zero-point correction 0.468499 Eh
Thermal correction to Energy 0.492168 Eh
Thermal correction to Enthalpy 0.493112 Eh
Thermal correction to Gibbs Free Energy 0.411412 Eh
Sum of electronic and zero-point Energies -703.863032 Eh
Sum of electronic and thermal Energies -703.839363 Eh
Sum of electronic and thermal Enthalpies -703.838419 Eh
Sum of electronic and thermal Free Energies -703.920119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4521 0.0000 1.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2654 -111.9523 -109.1048 0.0000 -0.0063 -0.0001

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