GENERAL INFO

Title: 000226043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO2
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: -1472.80685660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8146 -0.6359 -0.3013 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5264 -96.9720 -97.2530 -2.4757 -1.8336 0.0602

JOB |

Energies

Energy Value Units
SCF Done: -1472.80685506 Eh
Zero-point correction 0.164206 Eh
Thermal correction to Energy 0.178805 Eh
Thermal correction to Enthalpy 0.179749 Eh
Thermal correction to Gibbs Free Energy 0.120238 Eh
Sum of electronic and zero-point Energies -1472.642649 Eh
Sum of electronic and thermal Energies -1472.628050 Eh
Sum of electronic and thermal Enthalpies -1472.627106 Eh
Sum of electronic and thermal Free Energies -1472.686617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7684 0.9170 0.0479 3.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8838 -96.9165 -97.2168 3.4622 0.1008 -0.1297

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