GENERAL INFO

Title: 000182333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26
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: -472.189292517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 0.0174 0.0251 0.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0125 -80.9581 -81.4043 -0.6212 0.3012 0.2047

JOB |

Energies

Energy Value Units
SCF Done: -472.189256924 Eh
Zero-point correction 0.351579 Eh
Thermal correction to Energy 0.367897 Eh
Thermal correction to Enthalpy 0.368841 Eh
Thermal correction to Gibbs Free Energy 0.309384 Eh
Sum of electronic and zero-point Energies -471.837678 Eh
Sum of electronic and thermal Energies -471.821360 Eh
Sum of electronic and thermal Enthalpies -471.820416 Eh
Sum of electronic and thermal Free Energies -471.879873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0269 0.0158 -0.0264 0.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1252 -80.8633 -81.3850 0.6135 0.3301 -0.1589

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