GENERAL INFO

Title: 000017120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -693.673364533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6225 0.0770 -1.6060 3.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9221 -47.1856 -50.0520 0.2058 3.9949 -0.1733

JOB |

Energies

Energy Value Units
SCF Done: -693.673370770 Eh
Zero-point correction 0.134582 Eh
Thermal correction to Energy 0.141325 Eh
Thermal correction to Enthalpy 0.142269 Eh
Thermal correction to Gibbs Free Energy 0.103377 Eh
Sum of electronic and zero-point Energies -693.538789 Eh
Sum of electronic and thermal Energies -693.532046 Eh
Sum of electronic and thermal Enthalpies -693.531102 Eh
Sum of electronic and thermal Free Energies -693.569994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7925 -0.0747 1.2882 3.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9033 -47.1947 -48.9554 -0.0965 -2.8881 -0.0842

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