GENERAL INFO

Title: 000266020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl7NO2
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: -3846.86429943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7675 1.5562 0.3815 2.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4076 -168.6199 -177.1314 7.8866 3.2554 1.9331

JOB |

Energies

Energy Value Units
SCF Done: -3846.86438992 Eh
Zero-point correction 0.150858 Eh
Thermal correction to Energy 0.171097 Eh
Thermal correction to Enthalpy 0.172041 Eh
Thermal correction to Gibbs Free Energy 0.101978 Eh
Sum of electronic and zero-point Energies -3846.713532 Eh
Sum of electronic and thermal Energies -3846.693293 Eh
Sum of electronic and thermal Enthalpies -3846.692349 Eh
Sum of electronic and thermal Free Energies -3846.762412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1668 0.9979 0.0462 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0552 -160.8938 -177.5409 14.6887 1.6199 0.5574

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