GENERAL INFO

Title: 000023906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.310325474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7581 0.5114 -1.2817 1.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5197 -112.4229 -119.5601 5.6455 -4.1241 1.4795

JOB |

Energies

Energy Value Units
SCF Done: -778.310211479 Eh
Zero-point correction 0.449819 Eh
Thermal correction to Energy 0.473074 Eh
Thermal correction to Enthalpy 0.474019 Eh
Thermal correction to Gibbs Free Energy 0.394164 Eh
Sum of electronic and zero-point Energies -777.860393 Eh
Sum of electronic and thermal Energies -777.837137 Eh
Sum of electronic and thermal Enthalpies -777.836193 Eh
Sum of electronic and thermal Free Energies -777.916048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7915 0.4412 -1.2875 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6574 -111.3195 -119.7023 5.6755 -4.2397 1.1991

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