GENERAL INFO

Title: 000253654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158202
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: -1572.85279422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6043 -2.3814 0.7362 4.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1497 -131.8853 -121.9994 9.8222 -1.1631 -12.0644

JOB |

Energies

Energy Value Units
SCF Done: -1572.85278209 Eh
Zero-point correction 0.293518 Eh
Thermal correction to Energy 0.311973 Eh
Thermal correction to Enthalpy 0.312917 Eh
Thermal correction to Gibbs Free Energy 0.241621 Eh
Sum of electronic and zero-point Energies -1572.559264 Eh
Sum of electronic and thermal Energies -1572.540809 Eh
Sum of electronic and thermal Enthalpies -1572.539865 Eh
Sum of electronic and thermal Free Energies -1572.611161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4264 -2.5743 0.9150 4.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6632 -131.8924 -120.2814 12.0186 -1.6210 -11.2208

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