GENERAL INFO

Title: 000114601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90093
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: -777.089024859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4519 -1.2821 -0.8267 2.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5944 -113.0658 -113.5438 -2.0950 1.6673 -2.5660

JOB |

Energies

Energy Value Units
SCF Done: -777.088920876 Eh
Zero-point correction 0.426979 Eh
Thermal correction to Energy 0.448491 Eh
Thermal correction to Enthalpy 0.449435 Eh
Thermal correction to Gibbs Free Energy 0.373847 Eh
Sum of electronic and zero-point Energies -776.661942 Eh
Sum of electronic and thermal Energies -776.640430 Eh
Sum of electronic and thermal Enthalpies -776.639486 Eh
Sum of electronic and thermal Free Energies -776.715074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4699 -1.4064 -0.5443 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6342 -113.7160 -112.7553 -1.7524 1.6987 -2.4828

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