GENERAL INFO

Title: 000092723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59781
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: -354.438148637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 0.0784 0.0030 0.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2642 -61.1859 -61.3417 0.0849 0.0681 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -354.438122782 Eh
Zero-point correction 0.268201 Eh
Thermal correction to Energy 0.280310 Eh
Thermal correction to Enthalpy 0.281254 Eh
Thermal correction to Gibbs Free Energy 0.232681 Eh
Sum of electronic and zero-point Energies -354.169921 Eh
Sum of electronic and thermal Energies -354.157813 Eh
Sum of electronic and thermal Enthalpies -354.156868 Eh
Sum of electronic and thermal Free Energies -354.205442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 -0.0782 -0.0089 0.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2646 -61.1889 -61.3377 -0.0788 -0.0760 0.0225

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