GENERAL INFO

Title: 000165840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103734
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: -1473.54808343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9072 -2.0052 0.0001 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9993 -106.3429 -109.9521 -7.6446 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1473.54806782 Eh
Zero-point correction 0.159470 Eh
Thermal correction to Energy 0.171623 Eh
Thermal correction to Enthalpy 0.172567 Eh
Thermal correction to Gibbs Free Energy 0.120389 Eh
Sum of electronic and zero-point Energies -1473.388598 Eh
Sum of electronic and thermal Energies -1473.376445 Eh
Sum of electronic and thermal Enthalpies -1473.375501 Eh
Sum of electronic and thermal Free Energies -1473.427679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4538 1.6523 0.0001 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8846 -100.3373 -109.9517 -12.7607 -0.0002 0.0001

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