GENERAL INFO

Title: 000105533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86723
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: -659.278309482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5035 -1.0058 -2.0111 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4162 -86.6609 -91.3351 -0.3325 -4.9918 -1.1813

JOB |

Energies

Energy Value Units
SCF Done: -659.278319709 Eh
Zero-point correction 0.341223 Eh
Thermal correction to Energy 0.360930 Eh
Thermal correction to Enthalpy 0.361874 Eh
Thermal correction to Gibbs Free Energy 0.290083 Eh
Sum of electronic and zero-point Energies -658.937097 Eh
Sum of electronic and thermal Energies -658.917390 Eh
Sum of electronic and thermal Enthalpies -658.916446 Eh
Sum of electronic and thermal Free Energies -658.988237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5052 -0.9874 2.0198 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4892 -86.5723 -91.1891 0.3335 -4.8959 1.0748

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