GENERAL INFO

Title: 000039041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -653.190793117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9845 0.0000 1.0393 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4719 -38.4837 -43.2759 0.0001 -3.4276 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -653.190788585 Eh
Zero-point correction 0.082095 Eh
Thermal correction to Energy 0.087421 Eh
Thermal correction to Enthalpy 0.088365 Eh
Thermal correction to Gibbs Free Energy 0.052706 Eh
Sum of electronic and zero-point Energies -653.108694 Eh
Sum of electronic and thermal Energies -653.103368 Eh
Sum of electronic and thermal Enthalpies -653.102424 Eh
Sum of electronic and thermal Free Energies -653.138082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0279 0.0000 0.9520 2.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9830 -38.4836 -42.8909 0.0000 -2.8939 0.0000

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