GENERAL INFO

Title: 000282962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl2N
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: -1320.11877270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4885 3.3082 -0.0002 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1567 -81.2239 -85.5131 -7.8362 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1320.11874883 Eh
Zero-point correction 0.113574 Eh
Thermal correction to Energy 0.123027 Eh
Thermal correction to Enthalpy 0.123971 Eh
Thermal correction to Gibbs Free Energy 0.077825 Eh
Sum of electronic and zero-point Energies -1320.005175 Eh
Sum of electronic and thermal Energies -1319.995722 Eh
Sum of electronic and thermal Enthalpies -1319.994778 Eh
Sum of electronic and thermal Free Energies -1320.040924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7991 -3.5384 0.0002 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8231 -76.1922 -85.5139 9.4559 -0.0004 -0.0001

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