GENERAL INFO

Title: 000092239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -432.947951190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -0.0503 0.0424 0.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2788 -74.1327 -72.8996 0.0239 -0.3044 0.6742

JOB |

Energies

Energy Value Units
SCF Done: -432.947941537 Eh
Zero-point correction 0.324710 Eh
Thermal correction to Energy 0.340193 Eh
Thermal correction to Enthalpy 0.341137 Eh
Thermal correction to Gibbs Free Energy 0.280714 Eh
Sum of electronic and zero-point Energies -432.623231 Eh
Sum of electronic and thermal Energies -432.607749 Eh
Sum of electronic and thermal Enthalpies -432.606805 Eh
Sum of electronic and thermal Free Energies -432.667228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 0.0489 -0.0438 0.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2743 -74.0849 -72.9518 -0.0043 0.3267 0.7153

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