GENERAL INFO

Title: 000188433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117823
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: -432.945184659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0760 0.0072 0.1223 0.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8107 -74.8728 -73.8579 0.0113 0.2865 0.3316

JOB |

Energies

Energy Value Units
SCF Done: -432.945229311 Eh
Zero-point correction 0.324758 Eh
Thermal correction to Energy 0.339880 Eh
Thermal correction to Enthalpy 0.340824 Eh
Thermal correction to Gibbs Free Energy 0.283140 Eh
Sum of electronic and zero-point Energies -432.620472 Eh
Sum of electronic and thermal Energies -432.605350 Eh
Sum of electronic and thermal Enthalpies -432.604405 Eh
Sum of electronic and thermal Free Energies -432.662090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0735 0.0161 -0.1227 0.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7997 -74.8360 -73.9044 -0.0305 0.3104 -0.3745

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