GENERAL INFO

Title: 000018591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13419
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: -354.447558771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 0.0423 0.0606 0.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2992 -61.1590 -59.8754 0.3518 -0.4127 0.4424

JOB |

Energies

Energy Value Units
SCF Done: -354.447567752 Eh
Zero-point correction 0.268834 Eh
Thermal correction to Energy 0.281555 Eh
Thermal correction to Enthalpy 0.282499 Eh
Thermal correction to Gibbs Free Energy 0.229333 Eh
Sum of electronic and zero-point Energies -354.178734 Eh
Sum of electronic and thermal Energies -354.166013 Eh
Sum of electronic and thermal Enthalpies -354.165069 Eh
Sum of electronic and thermal Free Energies -354.218235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0144 -0.0406 -0.0616 0.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3000 -61.1857 -59.8447 -0.3751 0.3798 0.4103

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