GENERAL INFO

Title: 000022786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16471
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: -1319.16517882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3253 -4.3089 -0.0003 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2848 -72.3217 -79.7144 12.9779 0.0009 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1319.16516514 Eh
Zero-point correction 0.105633 Eh
Thermal correction to Energy 0.115633 Eh
Thermal correction to Enthalpy 0.116578 Eh
Thermal correction to Gibbs Free Energy 0.068912 Eh
Sum of electronic and zero-point Energies -1319.059532 Eh
Sum of electronic and thermal Energies -1319.049532 Eh
Sum of electronic and thermal Enthalpies -1319.048588 Eh
Sum of electronic and thermal Free Energies -1319.096253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3766 -4.3049 -0.0003 4.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3988 -66.8380 -79.7148 11.9211 0.0012 -0.0006

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