GENERAL INFO

Title: 000028023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.442897303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0566 -0.0339 0.0844 0.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7404 -60.8514 -61.1041 -0.3245 -0.0756 -0.2815

JOB |

Energies

Energy Value Units
SCF Done: -354.442870361 Eh
Zero-point correction 0.268276 Eh
Thermal correction to Energy 0.280803 Eh
Thermal correction to Enthalpy 0.281748 Eh
Thermal correction to Gibbs Free Energy 0.230989 Eh
Sum of electronic and zero-point Energies -354.174594 Eh
Sum of electronic and thermal Energies -354.162067 Eh
Sum of electronic and thermal Enthalpies -354.161123 Eh
Sum of electronic and thermal Free Energies -354.211881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0577 0.0316 -0.0844 0.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7716 -60.8199 -61.1056 0.2823 0.0861 -0.2743

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