GENERAL INFO

Title: 000014126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.171432859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5621 -0.0076 0.0470 0.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6279 -88.7486 -97.1809 -0.3905 -2.9812 -0.9224

JOB |

Energies

Energy Value Units
SCF Done: -585.171395976 Eh
Zero-point correction 0.349170 Eh
Thermal correction to Energy 0.366428 Eh
Thermal correction to Enthalpy 0.367372 Eh
Thermal correction to Gibbs Free Energy 0.300746 Eh
Sum of electronic and zero-point Energies -584.822226 Eh
Sum of electronic and thermal Energies -584.804968 Eh
Sum of electronic and thermal Enthalpies -584.804024 Eh
Sum of electronic and thermal Free Energies -584.870650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5622 -0.0236 0.0419 0.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0130 -89.2130 -96.7096 0.7023 -2.9049 2.1326

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