GENERAL INFO

Title: 000022290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19209
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: -1319.17734112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9003 -3.6316 -0.8899 3.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0939 -82.7862 -79.0996 2.5330 -2.6405 -0.4311

JOB |

Energies

Energy Value Units
SCF Done: -1319.17737548 Eh
Zero-point correction 0.106038 Eh
Thermal correction to Energy 0.116042 Eh
Thermal correction to Enthalpy 0.116986 Eh
Thermal correction to Gibbs Free Energy 0.068991 Eh
Sum of electronic and zero-point Energies -1319.071338 Eh
Sum of electronic and thermal Energies -1319.061334 Eh
Sum of electronic and thermal Enthalpies -1319.060389 Eh
Sum of electronic and thermal Free Energies -1319.108384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0435 -3.2580 0.0086 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2561 -80.4092 -79.8578 -5.6524 -0.0298 0.0241

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