GENERAL INFO

Title: 000041236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27531
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: -587.568526486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0605 -0.0459 -0.0325 0.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6864 -96.8503 -97.2178 0.2048 0.2047 0.4317

JOB |

Energies

Energy Value Units
SCF Done: -587.568633047 Eh
Zero-point correction 0.398866 Eh
Thermal correction to Energy 0.414658 Eh
Thermal correction to Enthalpy 0.415602 Eh
Thermal correction to Gibbs Free Energy 0.355846 Eh
Sum of electronic and zero-point Energies -587.169767 Eh
Sum of electronic and thermal Energies -587.153975 Eh
Sum of electronic and thermal Enthalpies -587.153031 Eh
Sum of electronic and thermal Free Energies -587.212787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 -0.0442 0.0331 0.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6756 -96.8714 -97.2023 -0.2178 0.2181 -0.4350

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