GENERAL INFO

Title: 000026375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16999
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: -354.445281916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 0.0098 -0.0909 0.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0240 -60.7610 -60.7113 -0.4452 0.0847 0.4179

JOB |

Energies

Energy Value Units
SCF Done: -354.445247237 Eh
Zero-point correction 0.268836 Eh
Thermal correction to Energy 0.281450 Eh
Thermal correction to Enthalpy 0.282394 Eh
Thermal correction to Gibbs Free Energy 0.230194 Eh
Sum of electronic and zero-point Energies -354.176412 Eh
Sum of electronic and thermal Energies -354.163797 Eh
Sum of electronic and thermal Enthalpies -354.162853 Eh
Sum of electronic and thermal Free Energies -354.215053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1253 -0.0171 -0.0867 0.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0243 -60.8288 -60.6423 -0.4654 -0.0121 -0.3990

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