GENERAL INFO

Title: 000246854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151391
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: -773.528375612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5623 -2.3341 -1.8484 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4657 -104.5418 -111.4330 3.6883 -5.8106 -3.3268

JOB |

Energies

Energy Value Units
SCF Done: -773.528354983 Eh
Zero-point correction 0.362180 Eh
Thermal correction to Energy 0.381459 Eh
Thermal correction to Enthalpy 0.382404 Eh
Thermal correction to Gibbs Free Energy 0.314054 Eh
Sum of electronic and zero-point Energies -773.166175 Eh
Sum of electronic and thermal Energies -773.146896 Eh
Sum of electronic and thermal Enthalpies -773.145951 Eh
Sum of electronic and thermal Free Energies -773.214301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5647 -2.2962 1.8934 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2355 -104.6214 -111.6956 -3.8940 -5.6715 3.3376

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