GENERAL INFO

Title: 000093413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 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: -722.078808708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3805 0.8985 -0.0007 0.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3150 -42.2190 -45.8454 2.4910 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -722.078814564 Eh
Zero-point correction 0.038929 Eh
Thermal correction to Energy 0.045681 Eh
Thermal correction to Enthalpy 0.046626 Eh
Thermal correction to Gibbs Free Energy 0.007183 Eh
Sum of electronic and zero-point Energies -722.039885 Eh
Sum of electronic and thermal Energies -722.033133 Eh
Sum of electronic and thermal Enthalpies -722.032189 Eh
Sum of electronic and thermal Free Energies -722.071632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3444 -0.9128 0.0007 0.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1069 -41.8457 -45.8454 -3.3652 0.0000 -0.0007

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