GENERAL INFO

Title: 000074670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -783.379439126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3275 -0.0001 0.0001 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0471 -49.1325 -60.8463 0.0019 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -783.379439128 Eh
Zero-point correction 0.087085 Eh
Thermal correction to Energy 0.094549 Eh
Thermal correction to Enthalpy 0.095493 Eh
Thermal correction to Gibbs Free Energy 0.054496 Eh
Sum of electronic and zero-point Energies -783.292355 Eh
Sum of electronic and thermal Energies -783.284890 Eh
Sum of electronic and thermal Enthalpies -783.283946 Eh
Sum of electronic and thermal Free Energies -783.324943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3275 0.0000 0.0001 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6302 -49.1325 -60.8463 0.0001 0.0002 0.0002

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