GENERAL INFO

Title: 000066174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 1 N 2
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: -762.612683804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3410 2.1345 -0.1274 3.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6708 -49.3248 -56.9538 -3.0002 0.4351 -0.2014

JOB |

Energies

Energy Value Units
SCF Done: -762.612683493 Eh
Zero-point correction 0.093762 Eh
Thermal correction to Energy 0.100828 Eh
Thermal correction to Enthalpy 0.101773 Eh
Thermal correction to Gibbs Free Energy 0.062160 Eh
Sum of electronic and zero-point Energies -762.518921 Eh
Sum of electronic and thermal Energies -762.511855 Eh
Sum of electronic and thermal Enthalpies -762.510911 Eh
Sum of electronic and thermal Free Energies -762.550523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3746 2.0846 0.0186 3.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9324 -49.4475 -56.9719 3.7498 0.0791 0.0045

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