GENERAL INFO

Title: 000155479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 1
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: -1205.94892210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7289 1.9553 -2.1183 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2604 -62.0267 -67.1497 5.0728 6.0192 0.4747

JOB |

Energies

Energy Value Units
SCF Done: -1205.94896837 Eh
Zero-point correction 0.095904 Eh
Thermal correction to Energy 0.104126 Eh
Thermal correction to Enthalpy 0.105070 Eh
Thermal correction to Gibbs Free Energy 0.060910 Eh
Sum of electronic and zero-point Energies -1205.853064 Eh
Sum of electronic and thermal Energies -1205.844843 Eh
Sum of electronic and thermal Enthalpies -1205.843898 Eh
Sum of electronic and thermal Free Energies -1205.888059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6937 -1.5024 2.4850 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0097 -61.9303 -66.1960 -5.8760 -4.8539 -0.1709

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