GENERAL INFO

Title: 000013015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10349
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: -783.412005696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8571 -2.6483 -0.0005 3.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9375 -52.0900 -60.7807 -0.3166 0.0000 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -783.411989591 Eh
Zero-point correction 0.087517 Eh
Thermal correction to Energy 0.094974 Eh
Thermal correction to Enthalpy 0.095918 Eh
Thermal correction to Gibbs Free Energy 0.054769 Eh
Sum of electronic and zero-point Energies -783.324472 Eh
Sum of electronic and thermal Energies -783.317016 Eh
Sum of electronic and thermal Enthalpies -783.316072 Eh
Sum of electronic and thermal Free Energies -783.357220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2154 3.2043 0.0005 3.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9409 -52.3833 -60.7801 5.7140 0.0005 0.0015

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