GENERAL INFO

Title: 000033588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21747
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: -550.699931933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 0.0254 -0.1189 0.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8265 -93.6425 -92.9020 0.6654 0.1541 0.1307

JOB |

Energies

Energy Value Units
SCF Done: -550.699849708 Eh
Zero-point correction 0.408161 Eh
Thermal correction to Energy 0.427979 Eh
Thermal correction to Enthalpy 0.428923 Eh
Thermal correction to Gibbs Free Energy 0.355652 Eh
Sum of electronic and zero-point Energies -550.291689 Eh
Sum of electronic and thermal Energies -550.271871 Eh
Sum of electronic and thermal Enthalpies -550.270927 Eh
Sum of electronic and thermal Free Energies -550.344198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 0.0338 -0.1166 0.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8304 -93.6531 -92.8861 0.6485 0.2035 0.0744

Report data Creative Commons License
This HTML file Creative Commons License