GENERAL INFO

Title: 000107585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84909
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: -696.078463011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 -1.9631 1.4341 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9965 -57.0099 -51.4892 -0.0668 0.0232 2.2880

JOB |

Energies

Energy Value Units
SCF Done: -696.078373058 Eh
Zero-point correction 0.176793 Eh
Thermal correction to Energy 0.186294 Eh
Thermal correction to Enthalpy 0.187238 Eh
Thermal correction to Gibbs Free Energy 0.141225 Eh
Sum of electronic and zero-point Energies -695.901580 Eh
Sum of electronic and thermal Energies -695.892079 Eh
Sum of electronic and thermal Enthalpies -695.891135 Eh
Sum of electronic and thermal Free Energies -695.937148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -2.1453 1.1439 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9954 -56.2948 -50.8603 -0.0068 0.0015 1.0024

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