GENERAL INFO

Title: 000236094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.536064016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2341 1.8505 1.4179 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7945 -111.5406 -108.2634 -7.7089 2.3350 0.6972

JOB |

Energies

Energy Value Units
SCF Done: -773.536083836 Eh
Zero-point correction 0.362494 Eh
Thermal correction to Energy 0.382171 Eh
Thermal correction to Enthalpy 0.383116 Eh
Thermal correction to Gibbs Free Energy 0.310979 Eh
Sum of electronic and zero-point Energies -773.173590 Eh
Sum of electronic and thermal Energies -773.153912 Eh
Sum of electronic and thermal Enthalpies -773.152968 Eh
Sum of electronic and thermal Free Energies -773.225105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3165 2.3178 0.1295 2.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0059 -110.5074 -110.1367 -5.2757 5.8605 2.3460

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