GENERAL INFO

Title: 000229391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141621
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: -773.516978791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4503 -0.6248 -1.5892 1.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8053 -112.3089 -113.0325 0.5870 -7.3692 -0.3356

JOB |

Energies

Energy Value Units
SCF Done: -773.516859599 Eh
Zero-point correction 0.359621 Eh
Thermal correction to Energy 0.379144 Eh
Thermal correction to Enthalpy 0.380089 Eh
Thermal correction to Gibbs Free Energy 0.311335 Eh
Sum of electronic and zero-point Energies -773.157239 Eh
Sum of electronic and thermal Energies -773.137715 Eh
Sum of electronic and thermal Enthalpies -773.136771 Eh
Sum of electronic and thermal Free Energies -773.205524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5765 -0.9738 -1.3560 1.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5168 -112.3790 -110.9284 -0.7235 -8.7280 -0.3917

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