GENERAL INFO

Title: 000076012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 3 N 1
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: -1703.36306901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1791 0.0003 -0.2540 0.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0395 -74.9576 -88.4672 -0.0023 -0.5020 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -1703.36309551 Eh
Zero-point correction 0.090586 Eh
Thermal correction to Energy 0.100167 Eh
Thermal correction to Enthalpy 0.101112 Eh
Thermal correction to Gibbs Free Energy 0.053439 Eh
Sum of electronic and zero-point Energies -1703.272509 Eh
Sum of electronic and thermal Energies -1703.262928 Eh
Sum of electronic and thermal Enthalpies -1703.261984 Eh
Sum of electronic and thermal Free Energies -1703.309656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -0.2597 0.0025 0.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1618 -88.3530 -74.9597 -0.3383 0.0095 0.1594

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