GENERAL INFO

Title: 000137817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70704
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: -353.232077890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 0.0042 0.0867 0.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1884 -57.4642 -60.4890 -0.5399 -0.0471 -0.0761

JOB |

Energies

Energy Value Units
SCF Done: -353.232082434 Eh
Zero-point correction 0.245259 Eh
Thermal correction to Energy 0.257841 Eh
Thermal correction to Enthalpy 0.258785 Eh
Thermal correction to Gibbs Free Energy 0.206541 Eh
Sum of electronic and zero-point Energies -352.986823 Eh
Sum of electronic and thermal Energies -352.974241 Eh
Sum of electronic and thermal Enthalpies -352.973297 Eh
Sum of electronic and thermal Free Energies -353.025541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 -0.0058 0.0865 0.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1963 -57.4591 -60.4905 -0.5337 0.0225 0.1345

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