GENERAL INFO

Title: 000012064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -1354.96447106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0635 0.0004 0.0110 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3641 -78.4655 -76.3745 -0.0011 -0.0372 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1354.96447106 Eh
Zero-point correction 0.080552 Eh
Thermal correction to Energy 0.090110 Eh
Thermal correction to Enthalpy 0.091055 Eh
Thermal correction to Gibbs Free Energy 0.044173 Eh
Sum of electronic and zero-point Energies -1354.883919 Eh
Sum of electronic and thermal Energies -1354.874361 Eh
Sum of electronic and thermal Enthalpies -1354.873417 Eh
Sum of electronic and thermal Free Energies -1354.920298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0635 0.0000 0.0110 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7365 -78.4655 -76.3745 0.0001 0.0403 0.0007

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