GENERAL INFO

Title: 000282966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl3N
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: -1818.75775961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1512 1.1378 -0.0001 2.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3840 -106.5915 -103.0989 -3.0775 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1818.75774819 Eh
Zero-point correction 0.130701 Eh
Thermal correction to Energy 0.143363 Eh
Thermal correction to Enthalpy 0.144307 Eh
Thermal correction to Gibbs Free Energy 0.090404 Eh
Sum of electronic and zero-point Energies -1818.627048 Eh
Sum of electronic and thermal Energies -1818.614386 Eh
Sum of electronic and thermal Enthalpies -1818.613441 Eh
Sum of electronic and thermal Free Energies -1818.667344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1951 -1.0508 0.0001 2.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0005 -106.9968 -103.0990 2.5467 -0.0001 -0.0003

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