GENERAL INFO

Title: 000289769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Cl2N
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: -1359.39506832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3622 -1.3567 0.0000 5.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9080 -85.0231 -94.6965 -5.7247 0.0031 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1359.39504360 Eh
Zero-point correction 0.142103 Eh
Thermal correction to Energy 0.153259 Eh
Thermal correction to Enthalpy 0.154203 Eh
Thermal correction to Gibbs Free Energy 0.104749 Eh
Sum of electronic and zero-point Energies -1359.252941 Eh
Sum of electronic and thermal Energies -1359.241785 Eh
Sum of electronic and thermal Enthalpies -1359.240840 Eh
Sum of electronic and thermal Free Energies -1359.290294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2339 -1.7896 0.0000 5.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8077 -83.5928 -94.6969 7.9482 0.0040 -0.0072

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