GENERAL INFO

Title: 000141997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28
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: -587.468974242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -0.9964 0.0036 0.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7888 -104.2401 -95.3404 -0.0668 -0.0049 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -587.468973326 Eh
Zero-point correction 0.389888 Eh
Thermal correction to Energy 0.410091 Eh
Thermal correction to Enthalpy 0.411035 Eh
Thermal correction to Gibbs Free Energy 0.337462 Eh
Sum of electronic and zero-point Energies -587.079085 Eh
Sum of electronic and thermal Energies -587.058883 Eh
Sum of electronic and thermal Enthalpies -587.057938 Eh
Sum of electronic and thermal Free Energies -587.131511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.9964 -0.0040 0.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7883 -104.5225 -95.3405 -0.0007 -0.0013 -0.0076

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