GENERAL INFO

Title: 000242845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145723
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: -1474.72086911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7361 1.2568 -0.6268 1.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6503 -101.2029 -102.4485 2.4295 -1.6288 -8.0904

JOB |

Energies

Energy Value Units
SCF Done: -1474.72086726 Eh
Zero-point correction 0.179525 Eh
Thermal correction to Energy 0.193346 Eh
Thermal correction to Enthalpy 0.194290 Eh
Thermal correction to Gibbs Free Energy 0.136520 Eh
Sum of electronic and zero-point Energies -1474.541342 Eh
Sum of electronic and thermal Energies -1474.527522 Eh
Sum of electronic and thermal Enthalpies -1474.526578 Eh
Sum of electronic and thermal Free Energies -1474.584347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7247 1.3625 0.3646 1.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6824 -93.6274 -109.9375 2.6693 0.3290 -0.3766

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