GENERAL INFO

Title: 000239314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2N2
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: -1455.06499948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9855 -1.1364 -0.0667 6.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0292 -97.2224 -103.1598 -5.2497 -0.0855 -2.4791

JOB |

Energies

Energy Value Units
SCF Done: -1455.06505572 Eh
Zero-point correction 0.204478 Eh
Thermal correction to Energy 0.220367 Eh
Thermal correction to Enthalpy 0.221311 Eh
Thermal correction to Gibbs Free Energy 0.159788 Eh
Sum of electronic and zero-point Energies -1454.860578 Eh
Sum of electronic and thermal Energies -1454.844689 Eh
Sum of electronic and thermal Enthalpies -1454.843745 Eh
Sum of electronic and thermal Free Energies -1454.905268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9444 -1.3083 0.2830 6.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1455 -96.1843 -104.0782 4.7537 -2.0336 0.4050

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