GENERAL INFO

Title: 000166217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16
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: -352.041308156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 -0.1380 0.1713 0.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2031 -56.5254 -58.4622 0.5269 0.5413 -0.7043

JOB |

Energies

Energy Value Units
SCF Done: -352.041288549 Eh
Zero-point correction 0.226631 Eh
Thermal correction to Energy 0.236642 Eh
Thermal correction to Enthalpy 0.237586 Eh
Thermal correction to Gibbs Free Energy 0.191655 Eh
Sum of electronic and zero-point Energies -351.814658 Eh
Sum of electronic and thermal Energies -351.804647 Eh
Sum of electronic and thermal Enthalpies -351.803703 Eh
Sum of electronic and thermal Free Energies -351.849633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 0.1497 0.1641 0.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1660 -56.5198 -58.5117 0.4883 -0.5829 0.6137

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