GENERAL INFO

Title: 000213784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128323
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: -1455.09170194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8749 -3.0464 -1.3384 5.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0436 -100.8846 -100.1671 -1.3472 -3.5649 -0.8741

JOB |

Energies

Energy Value Units
SCF Done: -1455.09163169 Eh
Zero-point correction 0.207298 Eh
Thermal correction to Energy 0.222214 Eh
Thermal correction to Enthalpy 0.223158 Eh
Thermal correction to Gibbs Free Energy 0.161582 Eh
Sum of electronic and zero-point Energies -1454.884334 Eh
Sum of electronic and thermal Energies -1454.869418 Eh
Sum of electronic and thermal Enthalpies -1454.868474 Eh
Sum of electronic and thermal Free Energies -1454.930050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2490 -0.9009 2.5454 5.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0466 -99.1737 -102.3897 -0.5262 -3.6508 -0.1844

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