GENERAL INFO

Title: 000008141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5515
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: -354.447422740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0616 0.0005 0.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6170 -61.2068 -59.2987 -0.0003 0.0046 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -354.447423477 Eh
Zero-point correction 0.269410 Eh
Thermal correction to Energy 0.282119 Eh
Thermal correction to Enthalpy 0.283063 Eh
Thermal correction to Gibbs Free Energy 0.229869 Eh
Sum of electronic and zero-point Energies -354.178014 Eh
Sum of electronic and thermal Energies -354.165305 Eh
Sum of electronic and thermal Enthalpies -354.164360 Eh
Sum of electronic and thermal Free Energies -354.217554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0616 0.0000 0.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6171 -61.2056 -59.2986 0.0002 -0.0017 -0.0005

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