GENERAL INFO

Title: 000143630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77813
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: -353.227278549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 0.1828 -0.1082 0.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6631 -58.6326 -60.2065 -0.4871 -0.4261 -0.9178

JOB |

Energies

Energy Value Units
SCF Done: -353.227274383 Eh
Zero-point correction 0.244759 Eh
Thermal correction to Energy 0.257088 Eh
Thermal correction to Enthalpy 0.258032 Eh
Thermal correction to Gibbs Free Energy 0.207314 Eh
Sum of electronic and zero-point Energies -352.982515 Eh
Sum of electronic and thermal Energies -352.970186 Eh
Sum of electronic and thermal Enthalpies -352.969242 Eh
Sum of electronic and thermal Free Energies -353.019960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2675 0.2011 0.0464 0.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6492 -58.2758 -60.5799 0.3263 -0.5837 0.3085

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