GENERAL INFO

Title: 000213768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128333
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: -1572.85226445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4167 3.4662 0.9649 5.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6546 -118.0766 -118.3216 -0.2067 -1.7843 0.4029

JOB |

Energies

Energy Value Units
SCF Done: -1572.85232387 Eh
Zero-point correction 0.291537 Eh
Thermal correction to Energy 0.310265 Eh
Thermal correction to Enthalpy 0.311210 Eh
Thermal correction to Gibbs Free Energy 0.241557 Eh
Sum of electronic and zero-point Energies -1572.560787 Eh
Sum of electronic and thermal Energies -1572.542058 Eh
Sum of electronic and thermal Enthalpies -1572.541114 Eh
Sum of electronic and thermal Free Energies -1572.610767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8408 -2.9583 -0.5177 5.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4300 -117.3427 -118.6755 2.3958 1.5747 -0.1739

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