GENERAL INFO

Title: 000183719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1323.70349056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4196 -0.7702 -2.7737 5.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4533 -79.2557 -90.3364 -3.1364 5.3949 -2.8287

JOB |

Energies

Energy Value Units
SCF Done: -1323.70341162 Eh
Zero-point correction 0.178812 Eh
Thermal correction to Energy 0.191143 Eh
Thermal correction to Enthalpy 0.192087 Eh
Thermal correction to Gibbs Free Energy 0.138990 Eh
Sum of electronic and zero-point Energies -1323.524600 Eh
Sum of electronic and thermal Energies -1323.512269 Eh
Sum of electronic and thermal Enthalpies -1323.511325 Eh
Sum of electronic and thermal Free Energies -1323.564421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1919 0.5041 3.1621 5.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0000 -79.4194 -87.6416 -1.1993 -4.7363 -3.8685

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