GENERAL INFO

Title: 000117325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89600
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: -550.698954613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0689 -0.0553 0.0343 0.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7337 -93.3600 -93.5611 0.2983 -0.5045 -0.5115

JOB |

Energies

Energy Value Units
SCF Done: -550.698981486 Eh
Zero-point correction 0.408717 Eh
Thermal correction to Energy 0.428118 Eh
Thermal correction to Enthalpy 0.429063 Eh
Thermal correction to Gibbs Free Energy 0.358727 Eh
Sum of electronic and zero-point Energies -550.290264 Eh
Sum of electronic and thermal Energies -550.270863 Eh
Sum of electronic and thermal Enthalpies -550.269919 Eh
Sum of electronic and thermal Free Energies -550.340254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0694 -0.0558 0.0325 0.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7314 -93.3273 -93.5954 0.3385 -0.4944 -0.5000

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