GENERAL INFO

Title: 000073335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -801.875497548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4098 0.0023 0.0018 4.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6213 -40.7333 -66.2388 0.0088 -0.0043 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -801.875497549 Eh
Zero-point correction 0.121871 Eh
Thermal correction to Energy 0.130744 Eh
Thermal correction to Enthalpy 0.131688 Eh
Thermal correction to Gibbs Free Energy 0.088550 Eh
Sum of electronic and zero-point Energies -801.753626 Eh
Sum of electronic and thermal Energies -801.744753 Eh
Sum of electronic and thermal Enthalpies -801.743809 Eh
Sum of electronic and thermal Free Energies -801.786948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4098 0.0000 0.0019 4.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6204 -40.7333 -66.2388 0.0003 -0.0046 -0.0027

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