GENERAL INFO

Title: 000013558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9943
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: -354.445165621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1099 -0.0667 -0.0529 0.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5012 -61.2488 -60.5780 -0.0531 0.1105 0.1916

JOB |

Energies

Energy Value Units
SCF Done: -354.445174749 Eh
Zero-point correction 0.268848 Eh
Thermal correction to Energy 0.281400 Eh
Thermal correction to Enthalpy 0.282344 Eh
Thermal correction to Gibbs Free Energy 0.230446 Eh
Sum of electronic and zero-point Energies -354.176327 Eh
Sum of electronic and thermal Energies -354.163775 Eh
Sum of electronic and thermal Enthalpies -354.162830 Eh
Sum of electronic and thermal Free Energies -354.214729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 0.0676 0.0522 0.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5015 -61.2484 -60.5743 0.0549 -0.1022 0.1865

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