GENERAL INFO

Title: 000220149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128365
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: -1474.71357165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5078 -0.0035 0.0004 0.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5744 -107.6032 -102.9402 -2.3482 -0.0003 -0.0487

JOB |

Energies

Energy Value Units
SCF Done: -1474.71356508 Eh
Zero-point correction 0.179238 Eh
Thermal correction to Energy 0.192418 Eh
Thermal correction to Enthalpy 0.193362 Eh
Thermal correction to Gibbs Free Energy 0.137345 Eh
Sum of electronic and zero-point Energies -1474.534328 Eh
Sum of electronic and thermal Energies -1474.521147 Eh
Sum of electronic and thermal Enthalpies -1474.520203 Eh
Sum of electronic and thermal Free Energies -1474.576220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5079 0.0002 0.0005 0.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9675 -107.6335 -102.9409 -2.2325 0.0152 0.0802

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