GENERAL INFO

Title: 000295241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185608
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: -1589.15983986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5465 -3.6257 -0.4687 3.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3258 -110.0953 -122.0308 4.8489 -0.4045 -1.8618

JOB |

Energies

Energy Value Units
SCF Done: -1589.15983537 Eh
Zero-point correction 0.212737 Eh
Thermal correction to Energy 0.229070 Eh
Thermal correction to Enthalpy 0.230014 Eh
Thermal correction to Gibbs Free Energy 0.166719 Eh
Sum of electronic and zero-point Energies -1588.947099 Eh
Sum of electronic and thermal Energies -1588.930765 Eh
Sum of electronic and thermal Enthalpies -1588.929821 Eh
Sum of electronic and thermal Free Energies -1588.993116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6570 3.5835 0.4117 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5636 -110.3472 -121.9923 -4.0573 0.4982 -2.0641

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