GENERAL INFO

Title: 000106674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -700.752353876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0879 -1.1779 1.3357 2.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3645 -106.9068 -107.3176 -7.3048 7.6304 -0.0246

JOB |

Energies

Energy Value Units
SCF Done: -700.752321085 Eh
Zero-point correction 0.407206 Eh
Thermal correction to Energy 0.424518 Eh
Thermal correction to Enthalpy 0.425462 Eh
Thermal correction to Gibbs Free Energy 0.364272 Eh
Sum of electronic and zero-point Energies -700.345115 Eh
Sum of electronic and thermal Energies -700.327803 Eh
Sum of electronic and thermal Enthalpies -700.326859 Eh
Sum of electronic and thermal Free Energies -700.388050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0774 -1.3732 -1.1441 2.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1808 -107.1371 -107.1825 8.3584 6.4238 -0.0342

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