GENERAL INFO

Title: 000042015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27028
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: -1319.09952261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9583 -1.5755 -0.0003 1.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4503 -72.2045 -79.9095 6.2078 0.0012 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1319.09953858 Eh
Zero-point correction 0.103764 Eh
Thermal correction to Energy 0.114109 Eh
Thermal correction to Enthalpy 0.115053 Eh
Thermal correction to Gibbs Free Energy 0.066765 Eh
Sum of electronic and zero-point Energies -1318.995775 Eh
Sum of electronic and thermal Energies -1318.985429 Eh
Sum of electronic and thermal Enthalpies -1318.984485 Eh
Sum of electronic and thermal Free Energies -1319.032773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8367 -1.6434 0.0003 1.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9202 -70.5306 -79.9095 -6.5988 0.0013 -0.0008

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