GENERAL INFO

Title: 000078335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.228774044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2328 0.4741 -0.3149 0.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4314 -58.7775 -57.4496 -0.3152 1.8113 0.5081

JOB |

Energies

Energy Value Units
SCF Done: -353.228749426 Eh
Zero-point correction 0.245969 Eh
Thermal correction to Energy 0.258062 Eh
Thermal correction to Enthalpy 0.259006 Eh
Thermal correction to Gibbs Free Energy 0.206972 Eh
Sum of electronic and zero-point Energies -352.982780 Eh
Sum of electronic and thermal Energies -352.970688 Eh
Sum of electronic and thermal Enthalpies -352.969744 Eh
Sum of electronic and thermal Free Energies -353.021778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2290 0.4500 0.3508 0.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4512 -58.6980 -57.5701 0.2324 1.8921 -0.6210

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