GENERAL INFO

Title: 000093237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 O 2
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: -1394.29682820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6480 1.1413 0.0030 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0431 -86.5634 -82.0262 -7.6187 0.0086 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1394.29685492 Eh
Zero-point correction 0.108182 Eh
Thermal correction to Energy 0.119819 Eh
Thermal correction to Enthalpy 0.120763 Eh
Thermal correction to Gibbs Free Energy 0.068613 Eh
Sum of electronic and zero-point Energies -1394.188673 Eh
Sum of electronic and thermal Energies -1394.177036 Eh
Sum of electronic and thermal Enthalpies -1394.176092 Eh
Sum of electronic and thermal Free Energies -1394.228242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6962 0.9234 -0.0007 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9656 -87.4104 -82.0266 7.2821 0.0099 0.0017

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