GENERAL INFO

Title: 000259237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2NO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1549.90189085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7277 -0.3032 -0.2209 3.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7475 -108.5577 -113.0855 -12.3138 1.5840 -1.5036

JOB |

Energies

Energy Value Units
SCF Done: -1549.90192534 Eh
Zero-point correction 0.185819 Eh
Thermal correction to Energy 0.200406 Eh
Thermal correction to Enthalpy 0.201351 Eh
Thermal correction to Gibbs Free Energy 0.144040 Eh
Sum of electronic and zero-point Energies -1549.716106 Eh
Sum of electronic and thermal Energies -1549.701519 Eh
Sum of electronic and thermal Enthalpies -1549.700575 Eh
Sum of electronic and thermal Free Energies -1549.757885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6976 0.5495 0.2431 3.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3880 -106.5878 -113.2431 12.5265 -0.7420 -1.2488

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