GENERAL INFO

Title: 000092537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -701.917231459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5614 1.5218 -2.3952 3.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2422 -116.2302 -106.8939 12.5600 -13.9209 7.0583

JOB |

Energies

Energy Value Units
SCF Done: -701.917182060 Eh
Zero-point correction 0.421896 Eh
Thermal correction to Energy 0.444288 Eh
Thermal correction to Enthalpy 0.445232 Eh
Thermal correction to Gibbs Free Energy 0.365201 Eh
Sum of electronic and zero-point Energies -701.495286 Eh
Sum of electronic and thermal Energies -701.472894 Eh
Sum of electronic and thermal Enthalpies -701.471950 Eh
Sum of electronic and thermal Free Energies -701.551981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 -1.6405 -2.3288 3.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3545 -117.0134 -106.2806 13.3852 13.6119 -6.7082

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