GENERAL INFO

Title: 000028026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18139
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: -354.438431364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 0.0195 -0.0907 0.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1899 -61.1697 -61.1013 0.0807 -0.0561 0.2496

JOB |

Energies

Energy Value Units
SCF Done: -354.438370490 Eh
Zero-point correction 0.268537 Eh
Thermal correction to Energy 0.280860 Eh
Thermal correction to Enthalpy 0.281804 Eh
Thermal correction to Gibbs Free Energy 0.231723 Eh
Sum of electronic and zero-point Energies -354.169834 Eh
Sum of electronic and thermal Energies -354.157511 Eh
Sum of electronic and thermal Enthalpies -354.156566 Eh
Sum of electronic and thermal Free Energies -354.206648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0202 -0.0315 -0.0873 0.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1821 -61.2377 -61.0389 0.0846 0.0324 -0.2338

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