GENERAL INFO

Title: 000066769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39142
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: -762.590137786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2658 1.2930 0.0001 1.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7791 -59.3947 -53.9058 -5.5442 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -762.590178455 Eh
Zero-point correction 0.092110 Eh
Thermal correction to Energy 0.099267 Eh
Thermal correction to Enthalpy 0.100211 Eh
Thermal correction to Gibbs Free Energy 0.060039 Eh
Sum of electronic and zero-point Energies -762.498068 Eh
Sum of electronic and thermal Energies -762.490912 Eh
Sum of electronic and thermal Enthalpies -762.489968 Eh
Sum of electronic and thermal Free Energies -762.530139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5471 0.9380 -0.0001 1.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0366 -55.8458 -53.9059 7.4523 0.0003 0.0003

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