GENERAL INFO

Title: 000228724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O2
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: -775.933858705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6816 -0.9433 1.5290 1.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9757 -109.7216 -114.3036 -0.1029 6.4679 5.7403

JOB |

Energies

Energy Value Units
SCF Done: -775.933510889 Eh
Zero-point correction 0.411147 Eh
Thermal correction to Energy 0.430560 Eh
Thermal correction to Enthalpy 0.431504 Eh
Thermal correction to Gibbs Free Energy 0.360189 Eh
Sum of electronic and zero-point Energies -775.522364 Eh
Sum of electronic and thermal Energies -775.502951 Eh
Sum of electronic and thermal Enthalpies -775.502007 Eh
Sum of electronic and thermal Free Energies -775.573322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7455 0.8060 -1.5765 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3916 -108.8688 -114.8749 -0.2722 -6.6377 5.3033

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