GENERAL INFO

Title: 000028024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18145
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: -354.441042126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0914 -0.0142 0.0302 0.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7573 -61.1482 -60.8141 -0.0981 0.3647 -0.3429

JOB |

Energies

Energy Value Units
SCF Done: -354.441082025 Eh
Zero-point correction 0.268476 Eh
Thermal correction to Energy 0.280801 Eh
Thermal correction to Enthalpy 0.281745 Eh
Thermal correction to Gibbs Free Energy 0.231596 Eh
Sum of electronic and zero-point Energies -354.172606 Eh
Sum of electronic and thermal Energies -354.160281 Eh
Sum of electronic and thermal Enthalpies -354.159337 Eh
Sum of electronic and thermal Free Energies -354.209487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 -0.0090 0.0297 0.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7332 -61.2458 -60.7356 -0.0519 0.4042 -0.2724

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