GENERAL INFO

Title: 000104680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 Cl 1
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: -853.089323202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3371 -0.5973 -2.4324 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0916 -78.4892 -81.3241 1.4414 5.9120 -1.9005

JOB |

Energies

Energy Value Units
SCF Done: -853.089393689 Eh
Zero-point correction 0.287405 Eh
Thermal correction to Energy 0.302432 Eh
Thermal correction to Enthalpy 0.303376 Eh
Thermal correction to Gibbs Free Energy 0.244961 Eh
Sum of electronic and zero-point Energies -852.801989 Eh
Sum of electronic and thermal Energies -852.786962 Eh
Sum of electronic and thermal Enthalpies -852.786018 Eh
Sum of electronic and thermal Free Energies -852.844433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4659 1.2035 2.1728 2.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5628 -79.2251 -79.2803 -2.7916 -4.9941 -1.7261

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