GENERAL INFO

Title: 000292752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.14499032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0593 -1.0426 -0.4454 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7766 -103.9777 -124.9439 5.8468 -5.9244 -12.5912

JOB |

Energies

Energy Value Units
SCF Done: -1589.14505304 Eh
Zero-point correction 0.214256 Eh
Thermal correction to Energy 0.229777 Eh
Thermal correction to Enthalpy 0.230721 Eh
Thermal correction to Gibbs Free Energy 0.170689 Eh
Sum of electronic and zero-point Energies -1588.930797 Eh
Sum of electronic and thermal Energies -1588.915276 Eh
Sum of electronic and thermal Enthalpies -1588.914332 Eh
Sum of electronic and thermal Free Energies -1588.974364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0044 -1.1003 -0.4331 1.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6699 -103.0641 -125.0766 3.3007 -4.7120 -12.7777

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