GENERAL INFO

Title: 000249734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3Cl6N
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: -3082.68527086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.3614 -0.0003 4.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6233 -112.2850 -123.6084 -0.0002 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -3082.68527086 Eh
Zero-point correction 0.083670 Eh
Thermal correction to Energy 0.096486 Eh
Thermal correction to Enthalpy 0.097430 Eh
Thermal correction to Gibbs Free Energy 0.043074 Eh
Sum of electronic and zero-point Energies -3082.601601 Eh
Sum of electronic and thermal Energies -3082.588785 Eh
Sum of electronic and thermal Enthalpies -3082.587841 Eh
Sum of electronic and thermal Free Energies -3082.642197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.3614 0.0003 4.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6233 -109.6418 -123.6084 0.0000 -0.0004 -0.0010

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