GENERAL INFO

Title: 000213769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2
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: -1572.85392590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4990 -3.3077 0.0558 5.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1130 -117.4869 -118.5757 1.1573 1.2802 0.5685

JOB |

Energies

Energy Value Units
SCF Done: -1572.85387644 Eh
Zero-point correction 0.291081 Eh
Thermal correction to Energy 0.309846 Eh
Thermal correction to Enthalpy 0.310790 Eh
Thermal correction to Gibbs Free Energy 0.242007 Eh
Sum of electronic and zero-point Energies -1572.562796 Eh
Sum of electronic and thermal Energies -1572.544031 Eh
Sum of electronic and thermal Enthalpies -1572.543087 Eh
Sum of electronic and thermal Free Energies -1572.611870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8262 2.6789 -0.8481 5.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0054 -117.4567 -118.6081 -3.3732 -0.4224 -0.2627

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