GENERAL INFO

Title: 000108426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.115049090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7042 1.1979 -1.0290 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6492 -112.7835 -116.2212 0.3680 2.5613 5.5512

JOB |

Energies

Energy Value Units
SCF Done: -777.115103297 Eh
Zero-point correction 0.428864 Eh
Thermal correction to Energy 0.450703 Eh
Thermal correction to Enthalpy 0.451647 Eh
Thermal correction to Gibbs Free Energy 0.378000 Eh
Sum of electronic and zero-point Energies -776.686240 Eh
Sum of electronic and thermal Energies -776.664401 Eh
Sum of electronic and thermal Enthalpies -776.663457 Eh
Sum of electronic and thermal Free Energies -776.737103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8565 -1.0483 1.0762 1.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4834 -111.8160 -117.4643 -1.0836 -1.6274 5.3749

Report data Creative Commons License
This HTML file Creative Commons License