GENERAL INFO

Title: 000153358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1455.08293336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8104 0.0003 -0.0030 4.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8048 -112.6369 -101.4147 -0.0028 0.0165 1.3915

JOB |

Energies

Energy Value Units
SCF Done: -1455.08294328 Eh
Zero-point correction 0.208392 Eh
Thermal correction to Energy 0.223518 Eh
Thermal correction to Enthalpy 0.224462 Eh
Thermal correction to Gibbs Free Energy 0.163124 Eh
Sum of electronic and zero-point Energies -1454.874551 Eh
Sum of electronic and thermal Energies -1454.859425 Eh
Sum of electronic and thermal Enthalpies -1454.858481 Eh
Sum of electronic and thermal Free Energies -1454.919819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8103 0.0000 0.0013 4.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1653 -112.5821 -101.4696 0.0016 -0.0049 1.5973

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