GENERAL INFO

Title: 000248985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl5N2
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: -2796.33167817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3546 0.6171 0.1386 6.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3230 -138.7310 -134.1342 -1.0394 0.0878 -0.6240

JOB |

Energies

Energy Value Units
SCF Done: -2796.33169289 Eh
Zero-point correction 0.194884 Eh
Thermal correction to Energy 0.213827 Eh
Thermal correction to Enthalpy 0.214771 Eh
Thermal correction to Gibbs Free Energy 0.145086 Eh
Sum of electronic and zero-point Energies -2796.136809 Eh
Sum of electronic and thermal Energies -2796.117866 Eh
Sum of electronic and thermal Enthalpies -2796.116922 Eh
Sum of electronic and thermal Free Energies -2796.186607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3134 -0.6663 -0.6852 6.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3250 -138.7011 -133.9507 -1.6694 -1.3443 0.5682

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