GENERAL INFO

Title: 000200100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120336
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: -779.472993301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0025 -0.0015 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1280 -125.1129 -116.6112 25.0513 -3.9480 -1.1129

JOB |

Energies

Energy Value Units
SCF Done: -779.472957626 Eh
Zero-point correction 0.470575 Eh
Thermal correction to Energy 0.492641 Eh
Thermal correction to Enthalpy 0.493585 Eh
Thermal correction to Gibbs Free Energy 0.419920 Eh
Sum of electronic and zero-point Energies -779.002383 Eh
Sum of electronic and thermal Energies -778.980317 Eh
Sum of electronic and thermal Enthalpies -778.979373 Eh
Sum of electronic and thermal Free Energies -779.053038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0026 0.0014 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8002 -125.4307 -116.6171 -24.8433 -5.8640 0.2882

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