GENERAL INFO

Title: 000015269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30
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: -550.702072047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 -0.0174 -0.0908 0.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5674 -94.1844 -92.0377 0.2183 -0.3765 -0.8464

JOB |

Energies

Energy Value Units
SCF Done: -550.702099542 Eh
Zero-point correction 0.408499 Eh
Thermal correction to Energy 0.428084 Eh
Thermal correction to Enthalpy 0.429028 Eh
Thermal correction to Gibbs Free Energy 0.358371 Eh
Sum of electronic and zero-point Energies -550.293600 Eh
Sum of electronic and thermal Energies -550.274016 Eh
Sum of electronic and thermal Enthalpies -550.273072 Eh
Sum of electronic and thermal Free Energies -550.343729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 0.0223 -0.0898 0.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5710 -94.2656 -91.9497 0.1844 0.3688 0.7312

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