GENERAL INFO

Title: 000252785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N
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: -1474.76376066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 -2.2239 0.0204 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8860 -83.7619 -111.8388 4.6910 -0.0407 -0.3567

JOB |

Energies

Energy Value Units
SCF Done: -1474.76376415 Eh
Zero-point correction 0.181758 Eh
Thermal correction to Energy 0.195276 Eh
Thermal correction to Enthalpy 0.196221 Eh
Thermal correction to Gibbs Free Energy 0.141087 Eh
Sum of electronic and zero-point Energies -1474.582006 Eh
Sum of electronic and thermal Energies -1474.568488 Eh
Sum of electronic and thermal Enthalpies -1474.567543 Eh
Sum of electronic and thermal Free Energies -1474.622677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 2.2245 0.0065 2.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9628 -83.3762 -111.8432 -4.3243 -0.0115 0.0149

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