GENERAL INFO

Title: 000016663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12260
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: -354.444291411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 0.0875 -0.0200 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6013 -60.7705 -60.6787 -0.0458 -0.5262 -0.3567

JOB |

Energies

Energy Value Units
SCF Done: -354.444293925 Eh
Zero-point correction 0.269256 Eh
Thermal correction to Energy 0.281816 Eh
Thermal correction to Enthalpy 0.282760 Eh
Thermal correction to Gibbs Free Energy 0.230389 Eh
Sum of electronic and zero-point Energies -354.175038 Eh
Sum of electronic and thermal Energies -354.162478 Eh
Sum of electronic and thermal Enthalpies -354.161534 Eh
Sum of electronic and thermal Free Energies -354.213905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 -0.0870 0.0201 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6092 -60.7644 -60.6724 0.0345 0.5256 -0.3501

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