GENERAL INFO

Title: 000263962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167296
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: -1549.87691295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5929 -2.6202 0.5606 2.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9628 -111.6946 -111.3325 -18.3793 -1.5680 -5.6892

JOB |

Energies

Energy Value Units
SCF Done: -1549.87683137 Eh
Zero-point correction 0.183972 Eh
Thermal correction to Energy 0.198809 Eh
Thermal correction to Enthalpy 0.199753 Eh
Thermal correction to Gibbs Free Energy 0.140000 Eh
Sum of electronic and zero-point Energies -1549.692859 Eh
Sum of electronic and thermal Energies -1549.678022 Eh
Sum of electronic and thermal Enthalpies -1549.677078 Eh
Sum of electronic and thermal Free Energies -1549.736831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5291 -1.8755 -1.9318 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2568 -115.1304 -106.4187 16.7172 10.0767 1.8057

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