GENERAL INFO

Title: 000194160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -775.877993144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4757 0.0489 -0.4353 1.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7434 -108.4838 -111.2188 -2.7720 -6.5134 -0.4311

JOB |

Energies

Energy Value Units
SCF Done: -775.877890184 Eh
Zero-point correction 0.403806 Eh
Thermal correction to Energy 0.425584 Eh
Thermal correction to Enthalpy 0.426528 Eh
Thermal correction to Gibbs Free Energy 0.349285 Eh
Sum of electronic and zero-point Energies -775.474084 Eh
Sum of electronic and thermal Energies -775.452306 Eh
Sum of electronic and thermal Enthalpies -775.451362 Eh
Sum of electronic and thermal Free Energies -775.528605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4755 -0.1427 0.4152 1.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9705 -109.3800 -110.7903 4.5152 -5.6829 1.2663

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