GENERAL INFO

Title: 000080037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1281.09953431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3764 1.5002 0.0028 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1158 -71.6591 -75.6702 5.0343 -0.0124 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1281.09952733 Eh
Zero-point correction 0.099310 Eh
Thermal correction to Energy 0.109128 Eh
Thermal correction to Enthalpy 0.110072 Eh
Thermal correction to Gibbs Free Energy 0.064045 Eh
Sum of electronic and zero-point Energies -1281.000217 Eh
Sum of electronic and thermal Energies -1280.990399 Eh
Sum of electronic and thermal Enthalpies -1280.989455 Eh
Sum of electronic and thermal Free Energies -1281.035482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3258 4.4321 0.0028 4.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3035 -55.2936 -75.6703 -5.3672 -0.0011 0.0129

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