GENERAL INFO

Title: 000275109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2NO
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: -1549.90336833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6032 -0.9479 -0.4540 1.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3487 -114.6666 -116.3802 -7.7491 -0.3658 1.1229

JOB |

Energies

Energy Value Units
SCF Done: -1549.90341236 Eh
Zero-point correction 0.185469 Eh
Thermal correction to Energy 0.200150 Eh
Thermal correction to Enthalpy 0.201094 Eh
Thermal correction to Gibbs Free Energy 0.141302 Eh
Sum of electronic and zero-point Energies -1549.717943 Eh
Sum of electronic and thermal Energies -1549.703263 Eh
Sum of electronic and thermal Enthalpies -1549.702319 Eh
Sum of electronic and thermal Free Energies -1549.762111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7257 -0.1727 0.8168 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2346 -116.5400 -116.1387 0.8381 6.2521 -1.0173

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