GENERAL INFO

Title: 000287354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24
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: -509.023276226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 -0.0001 -0.0469 0.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2920 -85.6169 -80.4801 3.8521 0.6976 0.2263

JOB |

Energies

Energy Value Units
SCF Done: -509.023252145 Eh
Zero-point correction 0.333834 Eh
Thermal correction to Energy 0.351158 Eh
Thermal correction to Enthalpy 0.352102 Eh
Thermal correction to Gibbs Free Energy 0.286078 Eh
Sum of electronic and zero-point Energies -508.689418 Eh
Sum of electronic and thermal Energies -508.672094 Eh
Sum of electronic and thermal Enthalpies -508.671150 Eh
Sum of electronic and thermal Free Energies -508.737174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.0009 -0.0468 0.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2902 -85.6117 -80.4877 3.8621 -0.6388 -0.3045

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