GENERAL INFO

Title: 000286456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2
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: -1606.13963744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8628 0.1065 0.0001 0.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6608 -111.0476 -126.9953 10.8607 -0.0012 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1606.13960897 Eh
Zero-point correction 0.210998 Eh
Thermal correction to Energy 0.226080 Eh
Thermal correction to Enthalpy 0.227024 Eh
Thermal correction to Gibbs Free Energy 0.167430 Eh
Sum of electronic and zero-point Energies -1605.928611 Eh
Sum of electronic and thermal Energies -1605.913529 Eh
Sum of electronic and thermal Enthalpies -1605.912585 Eh
Sum of electronic and thermal Free Energies -1605.972179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8668 -0.0579 -0.0001 0.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2979 -107.6061 -126.9935 -7.1262 -0.0010 0.0014

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