GENERAL INFO

Title: 000052755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 2 N 2
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: -1378.99289215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1878 -2.4546 -3.0309 4.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7133 -86.6448 -96.8082 -11.4965 -4.4066 -2.3707

JOB |

Energies

Energy Value Units
SCF Done: -1378.99281664 Eh
Zero-point correction 0.195505 Eh
Thermal correction to Energy 0.209658 Eh
Thermal correction to Enthalpy 0.210602 Eh
Thermal correction to Gibbs Free Energy 0.153450 Eh
Sum of electronic and zero-point Energies -1378.797312 Eh
Sum of electronic and thermal Energies -1378.783158 Eh
Sum of electronic and thermal Enthalpies -1378.782214 Eh
Sum of electronic and thermal Free Energies -1378.839367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8158 2.4460 -2.7098 4.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7515 -83.0949 -95.0301 -9.7376 2.7430 0.7621

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