GENERAL INFO

Title: 000256049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2
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: -1533.55965814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0865 -0.7609 0.1954 7.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5774 -110.3758 -115.6454 2.7301 2.8569 4.0376

JOB |

Energies

Energy Value Units
SCF Done: -1533.55965890 Eh
Zero-point correction 0.264967 Eh
Thermal correction to Energy 0.281217 Eh
Thermal correction to Enthalpy 0.282161 Eh
Thermal correction to Gibbs Free Energy 0.219345 Eh
Sum of electronic and zero-point Energies -1533.294692 Eh
Sum of electronic and thermal Energies -1533.278442 Eh
Sum of electronic and thermal Enthalpies -1533.277498 Eh
Sum of electronic and thermal Free Energies -1533.340314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1105 0.4478 -0.2811 7.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4887 -108.6379 -117.3500 -3.8569 0.6747 -1.7274

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