GENERAL INFO

Title: 000298625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187342
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: -1320.12605720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8832 2.3799 0.0000 5.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1412 -78.4694 -85.5081 1.9890 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1320.12602323 Eh
Zero-point correction 0.113726 Eh
Thermal correction to Energy 0.123145 Eh
Thermal correction to Enthalpy 0.124089 Eh
Thermal correction to Gibbs Free Energy 0.078008 Eh
Sum of electronic and zero-point Energies -1320.012297 Eh
Sum of electronic and thermal Energies -1320.002878 Eh
Sum of electronic and thermal Enthalpies -1320.001934 Eh
Sum of electronic and thermal Free Energies -1320.048015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2783 -3.3471 0.0001 5.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0098 -77.8519 -85.5096 -0.5083 0.0000 0.0003

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