GENERAL INFO

Title: 000016541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.333325948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0556 1.5288 -0.0102 1.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0744 -97.7488 -93.8586 12.4142 -0.1326 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -659.333326073 Eh
Zero-point correction 0.343868 Eh
Thermal correction to Energy 0.363088 Eh
Thermal correction to Enthalpy 0.364032 Eh
Thermal correction to Gibbs Free Energy 0.293123 Eh
Sum of electronic and zero-point Energies -658.989458 Eh
Sum of electronic and thermal Energies -658.970238 Eh
Sum of electronic and thermal Enthalpies -658.969294 Eh
Sum of electronic and thermal Free Energies -659.040203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0560 -1.5285 -0.0007 1.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5050 -97.7545 -93.8596 12.7276 0.0293 0.0157

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