GENERAL INFO

Title: 000141949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1284.43523010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1918 2.1150 0.3365 3.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2355 -77.4313 -79.6163 3.5115 -0.1950 3.2562

JOB |

Energies

Energy Value Units
SCF Done: -1284.43525127 Eh
Zero-point correction 0.150750 Eh
Thermal correction to Energy 0.162080 Eh
Thermal correction to Enthalpy 0.163025 Eh
Thermal correction to Gibbs Free Energy 0.113007 Eh
Sum of electronic and zero-point Energies -1284.284501 Eh
Sum of electronic and thermal Energies -1284.273171 Eh
Sum of electronic and thermal Enthalpies -1284.272227 Eh
Sum of electronic and thermal Free Energies -1284.322244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9954 -2.3433 0.5545 3.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6142 -73.6719 -81.5350 -4.2481 1.6814 1.3226

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