GENERAL INFO

Title: 000029430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22437
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: -779.408289992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0048 0.6697 0.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0900 -117.7243 -114.9912 2.7790 -0.0143 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -779.408282097 Eh
Zero-point correction 0.471673 Eh
Thermal correction to Energy 0.496832 Eh
Thermal correction to Enthalpy 0.497776 Eh
Thermal correction to Gibbs Free Energy 0.411685 Eh
Sum of electronic and zero-point Energies -778.936609 Eh
Sum of electronic and thermal Energies -778.911450 Eh
Sum of electronic and thermal Enthalpies -778.910506 Eh
Sum of electronic and thermal Free Energies -778.996597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0163 0.6696 0.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0950 -117.7183 -115.0082 2.7888 -0.0623 0.0543

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