GENERAL INFO

Title: 000138647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26
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: -586.364083403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0020 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1012 -96.5246 -92.8987 -0.0001 -0.2571 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -586.364083403 Eh
Zero-point correction 0.376344 Eh
Thermal correction to Energy 0.391713 Eh
Thermal correction to Enthalpy 0.392658 Eh
Thermal correction to Gibbs Free Energy 0.331341 Eh
Sum of electronic and zero-point Energies -585.987739 Eh
Sum of electronic and thermal Energies -585.972370 Eh
Sum of electronic and thermal Enthalpies -585.971426 Eh
Sum of electronic and thermal Free Energies -586.032742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0020 0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1012 -96.5245 -92.8987 0.0001 0.2571 0.0005

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