GENERAL INFO

Title: 000256436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162819
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: -1474.76664224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4696 2.5496 -0.0005 4.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1845 -92.3911 -111.8629 -10.9501 0.0061 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1474.76666594 Eh
Zero-point correction 0.182034 Eh
Thermal correction to Energy 0.195327 Eh
Thermal correction to Enthalpy 0.196271 Eh
Thermal correction to Gibbs Free Energy 0.141872 Eh
Sum of electronic and zero-point Energies -1474.584632 Eh
Sum of electronic and thermal Energies -1474.571339 Eh
Sum of electronic and thermal Enthalpies -1474.570395 Eh
Sum of electronic and thermal Free Energies -1474.624794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3026 2.7621 -0.0016 4.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2610 -90.3554 -111.8627 -10.4636 0.0093 -0.0138

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