GENERAL INFO

Title: 000147612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 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: -1473.53878540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 1.1953 -0.0002 1.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9163 -104.8031 -109.9884 7.6113 0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1473.53880641 Eh
Zero-point correction 0.159313 Eh
Thermal correction to Energy 0.171487 Eh
Thermal correction to Enthalpy 0.172431 Eh
Thermal correction to Gibbs Free Energy 0.119695 Eh
Sum of electronic and zero-point Energies -1473.379494 Eh
Sum of electronic and thermal Energies -1473.367319 Eh
Sum of electronic and thermal Enthalpies -1473.366375 Eh
Sum of electronic and thermal Free Energies -1473.419111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1809 1.0283 -0.0002 1.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9306 -101.2585 -109.9897 9.4606 0.0020 0.0002

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