GENERAL INFO

Title: 000281547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3N
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: -1932.94114390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3815 -4.2416 0.0003 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5404 -113.0814 -121.2566 1.1053 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1932.94112764 Eh
Zero-point correction 0.149845 Eh
Thermal correction to Energy 0.163404 Eh
Thermal correction to Enthalpy 0.164348 Eh
Thermal correction to Gibbs Free Energy 0.108343 Eh
Sum of electronic and zero-point Energies -1932.791283 Eh
Sum of electronic and thermal Energies -1932.777724 Eh
Sum of electronic and thermal Enthalpies -1932.776780 Eh
Sum of electronic and thermal Free Energies -1932.832785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 -4.2502 0.0003 4.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5267 -111.7643 -121.2565 1.8501 0.0000 -0.0005

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