GENERAL INFO

Title: 000033016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -696.083536950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3363 2.3865 -0.7545 2.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7232 -55.5552 -51.8678 -2.2282 0.3321 0.7856

JOB |

Energies

Energy Value Units
SCF Done: -696.083572766 Eh
Zero-point correction 0.176604 Eh
Thermal correction to Energy 0.186187 Eh
Thermal correction to Enthalpy 0.187131 Eh
Thermal correction to Gibbs Free Energy 0.141602 Eh
Sum of electronic and zero-point Energies -695.906968 Eh
Sum of electronic and thermal Energies -695.897386 Eh
Sum of electronic and thermal Enthalpies -695.896442 Eh
Sum of electronic and thermal Free Energies -695.941970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4753 -2.4605 0.3136 2.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8828 -54.3342 -51.6716 2.0893 0.1306 -0.1434

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