GENERAL INFO

Title: 000244024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14
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: -350.805356223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1701 0.0074 0.2637 0.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5257 -57.5660 -54.4631 -0.9943 -0.5997 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -350.805402427 Eh
Zero-point correction 0.203963 Eh
Thermal correction to Energy 0.212430 Eh
Thermal correction to Enthalpy 0.213374 Eh
Thermal correction to Gibbs Free Energy 0.171934 Eh
Sum of electronic and zero-point Energies -350.601440 Eh
Sum of electronic and thermal Energies -350.592973 Eh
Sum of electronic and thermal Enthalpies -350.592029 Eh
Sum of electronic and thermal Free Energies -350.633468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1635 0.0131 -0.2674 0.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6359 -57.4343 -54.5153 1.1424 -0.5825 -0.1901

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