GENERAL INFO

Title: 000230961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140461
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: -1589.15835208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7166 -1.6226 0.3086 3.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9871 -120.8850 -115.8646 3.8597 0.2440 -3.7216

JOB |

Energies

Energy Value Units
SCF Done: -1589.15838663 Eh
Zero-point correction 0.212690 Eh
Thermal correction to Energy 0.229041 Eh
Thermal correction to Enthalpy 0.229986 Eh
Thermal correction to Gibbs Free Energy 0.166892 Eh
Sum of electronic and zero-point Energies -1588.945697 Eh
Sum of electronic and thermal Energies -1588.929345 Eh
Sum of electronic and thermal Enthalpies -1588.928401 Eh
Sum of electronic and thermal Free Energies -1588.991494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6587 1.6776 0.4764 3.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2380 -116.0584 -121.2632 -3.3380 -2.2153 -3.9561

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