GENERAL INFO

Title: 000091415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59085
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: -696.084104881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7215 1.9145 1.4130 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3429 -54.0662 -52.6888 3.6534 2.6624 -1.0648

JOB |

Energies

Energy Value Units
SCF Done: -696.084070568 Eh
Zero-point correction 0.176339 Eh
Thermal correction to Energy 0.185816 Eh
Thermal correction to Enthalpy 0.186761 Eh
Thermal correction to Gibbs Free Energy 0.141718 Eh
Sum of electronic and zero-point Energies -695.907731 Eh
Sum of electronic and thermal Energies -695.898254 Eh
Sum of electronic and thermal Enthalpies -695.897310 Eh
Sum of electronic and thermal Free Energies -695.942353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0077 2.1649 0.6920 2.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0170 -52.8648 -52.0223 3.7056 1.1166 0.0985

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