GENERAL INFO

Title: 000097747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62488
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: -777.115898942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4528 5.0399 -0.9855 5.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3158 -123.0535 -111.6962 32.3853 -6.9714 0.5487

JOB |

Energies

Energy Value Units
SCF Done: -777.115893074 Eh
Zero-point correction 0.429687 Eh
Thermal correction to Energy 0.450960 Eh
Thermal correction to Enthalpy 0.451905 Eh
Thermal correction to Gibbs Free Energy 0.376057 Eh
Sum of electronic and zero-point Energies -776.686206 Eh
Sum of electronic and thermal Energies -776.664933 Eh
Sum of electronic and thermal Enthalpies -776.663989 Eh
Sum of electronic and thermal Free Energies -776.739836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4199 -5.0666 0.8548 5.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0530 -123.6709 -111.6334 -33.4669 6.2771 0.1950

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