GENERAL INFO

Title: 000244500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -773.498772043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7841 -0.8738 0.0526 2.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6828 -106.1916 -107.1329 -2.7268 -1.7715 -2.6832

JOB |

Energies

Energy Value Units
SCF Done: -773.498787206 Eh
Zero-point correction 0.364167 Eh
Thermal correction to Energy 0.382848 Eh
Thermal correction to Enthalpy 0.383792 Eh
Thermal correction to Gibbs Free Energy 0.316768 Eh
Sum of electronic and zero-point Energies -773.134620 Eh
Sum of electronic and thermal Energies -773.115939 Eh
Sum of electronic and thermal Enthalpies -773.114995 Eh
Sum of electronic and thermal Free Energies -773.182019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7800 0.8847 -0.0806 2.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4354 -105.8387 -107.6108 2.3499 1.9179 -2.6665

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