GENERAL INFO

Title: 000022566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19033
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: -351.972795816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1462 -0.1223 0.0051 0.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4980 -58.6442 -56.2171 0.0390 -0.1580 0.2497

JOB |

Energies

Energy Value Units
SCF Done: -351.972806244 Eh
Zero-point correction 0.224336 Eh
Thermal correction to Energy 0.234851 Eh
Thermal correction to Enthalpy 0.235795 Eh
Thermal correction to Gibbs Free Energy 0.188284 Eh
Sum of electronic and zero-point Energies -351.748470 Eh
Sum of electronic and thermal Energies -351.737955 Eh
Sum of electronic and thermal Enthalpies -351.737011 Eh
Sum of electronic and thermal Free Energies -351.784523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 0.1267 -0.0096 0.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5191 -58.6325 -56.2321 -0.0054 0.1724 0.2963

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