GENERAL INFO

Title: 000079612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 O 1
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: -1319.16175624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7018 -3.1725 0.0008 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9258 -68.9345 -79.7098 12.8435 -0.0020 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1319.16175540 Eh
Zero-point correction 0.105752 Eh
Thermal correction to Energy 0.115727 Eh
Thermal correction to Enthalpy 0.116671 Eh
Thermal correction to Gibbs Free Energy 0.069077 Eh
Sum of electronic and zero-point Energies -1319.056003 Eh
Sum of electronic and thermal Energies -1319.046029 Eh
Sum of electronic and thermal Enthalpies -1319.045084 Eh
Sum of electronic and thermal Free Energies -1319.092678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7194 3.1629 0.0008 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8275 -69.4024 -79.7098 14.6581 0.0025 -0.0015

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