GENERAL INFO

Title: 000075556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48968
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: -1319.17778911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1477 -1.9586 0.6604 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8499 -78.8897 -78.5423 -9.2979 3.6704 -2.0448

JOB |

Energies

Energy Value Units
SCF Done: -1319.17778552 Eh
Zero-point correction 0.105999 Eh
Thermal correction to Energy 0.116035 Eh
Thermal correction to Enthalpy 0.116979 Eh
Thermal correction to Gibbs Free Energy 0.068620 Eh
Sum of electronic and zero-point Energies -1319.071786 Eh
Sum of electronic and thermal Energies -1319.061751 Eh
Sum of electronic and thermal Enthalpies -1319.060806 Eh
Sum of electronic and thermal Free Energies -1319.109166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 2.0562 0.0797 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7375 -79.3221 -79.8593 -10.4058 -0.2772 -0.0699

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