GENERAL INFO

Title: 000127099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 3 N 2
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: -1912.04829040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5192 1.3211 0.3574 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1202 -110.5844 -113.6376 5.9554 -6.9126 -0.2943

JOB |

Energies

Energy Value Units
SCF Done: -1912.04830234 Eh
Zero-point correction 0.152621 Eh
Thermal correction to Energy 0.167056 Eh
Thermal correction to Enthalpy 0.168001 Eh
Thermal correction to Gibbs Free Energy 0.108139 Eh
Sum of electronic and zero-point Energies -1911.895682 Eh
Sum of electronic and thermal Energies -1911.881246 Eh
Sum of electronic and thermal Enthalpies -1911.880302 Eh
Sum of electronic and thermal Free Energies -1911.940163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5354 -1.1308 0.7161 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2391 -110.5045 -114.1227 8.2245 6.6452 -1.0529

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