GENERAL INFO

Title: 000286457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178371
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: -1606.15174046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0386 -0.1507 0.0001 2.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2772 -105.1001 -126.9818 10.3651 0.0003 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1606.15173938 Eh
Zero-point correction 0.211023 Eh
Thermal correction to Energy 0.225993 Eh
Thermal correction to Enthalpy 0.226937 Eh
Thermal correction to Gibbs Free Energy 0.168188 Eh
Sum of electronic and zero-point Energies -1605.940717 Eh
Sum of electronic and thermal Energies -1605.925747 Eh
Sum of electronic and thermal Enthalpies -1605.924803 Eh
Sum of electronic and thermal Free Energies -1605.983551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0367 -0.1752 0.0001 2.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0874 -105.3766 -126.9818 10.9493 0.0002 0.0015

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