GENERAL INFO

Title: 000230256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl5NO
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: -2737.69785633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3855 0.0646 -2.1810 3.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4627 -123.1121 -125.2310 2.8725 9.1335 -2.3646

JOB |

Energies

Energy Value Units
SCF Done: -2737.69785226 Eh
Zero-point correction 0.127115 Eh
Thermal correction to Energy 0.143249 Eh
Thermal correction to Enthalpy 0.144193 Eh
Thermal correction to Gibbs Free Energy 0.081082 Eh
Sum of electronic and zero-point Energies -2737.570738 Eh
Sum of electronic and thermal Energies -2737.554603 Eh
Sum of electronic and thermal Enthalpies -2737.553659 Eh
Sum of electronic and thermal Free Energies -2737.616770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5986 0.1156 -1.9197 3.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1759 -122.8976 -126.9375 3.0086 -9.3052 2.2402

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