GENERAL INFO

Title: 000007977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 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: -707.312851809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5781 2.0077 -0.0001 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1312 -44.3011 -49.6885 2.4712 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -707.312833325 Eh
Zero-point correction 0.077212 Eh
Thermal correction to Energy 0.082759 Eh
Thermal correction to Enthalpy 0.083703 Eh
Thermal correction to Gibbs Free Energy 0.047285 Eh
Sum of electronic and zero-point Energies -707.235621 Eh
Sum of electronic and thermal Energies -707.230074 Eh
Sum of electronic and thermal Enthalpies -707.229130 Eh
Sum of electronic and thermal Free Energies -707.265548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5127 2.1202 0.0001 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9428 -44.5265 -49.6885 -1.6653 0.0004 -0.0001

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