GENERAL INFO

Title: 000261788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3N
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: -1934.14864117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7600 -0.4060 0.0000 2.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7292 -111.4302 -123.3053 -4.9122 0.0005 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1934.14864264 Eh
Zero-point correction 0.172681 Eh
Thermal correction to Energy 0.187239 Eh
Thermal correction to Enthalpy 0.188183 Eh
Thermal correction to Gibbs Free Energy 0.130563 Eh
Sum of electronic and zero-point Energies -1933.975962 Eh
Sum of electronic and thermal Energies -1933.961404 Eh
Sum of electronic and thermal Enthalpies -1933.960459 Eh
Sum of electronic and thermal Free Energies -1934.018080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7472 0.4845 0.0002 2.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5749 -111.2120 -123.3052 4.5175 0.0010 0.0004

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