GENERAL INFO

Title: 000222104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl5NO
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: -2927.95577492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9695 0.1154 3.2543 4.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8599 -152.4293 -146.1547 -2.8710 -3.5158 -2.1148

JOB |

Energies

Energy Value Units
SCF Done: -2927.95577918 Eh
Zero-point correction 0.155265 Eh
Thermal correction to Energy 0.174529 Eh
Thermal correction to Enthalpy 0.175473 Eh
Thermal correction to Gibbs Free Energy 0.103238 Eh
Sum of electronic and zero-point Energies -2927.800515 Eh
Sum of electronic and thermal Energies -2927.781250 Eh
Sum of electronic and thermal Enthalpies -2927.780306 Eh
Sum of electronic and thermal Free Energies -2927.852541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 0.1450 3.2774 4.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6317 -151.7075 -146.7388 -2.7629 6.4138 2.6067

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