GENERAL INFO

Title: 000270922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N2
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: -1453.87490301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0931 5.1342 -0.4850 7.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0087 -98.1676 -114.1942 -8.4279 0.6948 1.2963

JOB |

Energies

Energy Value Units
SCF Done: -1453.87488847 Eh
Zero-point correction 0.185844 Eh
Thermal correction to Energy 0.199150 Eh
Thermal correction to Enthalpy 0.200094 Eh
Thermal correction to Gibbs Free Energy 0.143746 Eh
Sum of electronic and zero-point Energies -1453.689045 Eh
Sum of electronic and thermal Energies -1453.675738 Eh
Sum of electronic and thermal Enthalpies -1453.674794 Eh
Sum of electronic and thermal Free Energies -1453.731142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8735 1.8871 -5.0219 7.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2752 -113.1504 -100.6018 3.4888 -4.8615 -3.5837

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