GENERAL INFO

Title: 000211756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N2
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: -1530.01959639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8864 -0.1364 -1.0594 4.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3943 -112.9474 -105.5846 4.8757 -4.6442 0.7045

JOB |

Energies

Energy Value Units
SCF Done: -1530.01964203 Eh
Zero-point correction 0.196919 Eh
Thermal correction to Energy 0.211926 Eh
Thermal correction to Enthalpy 0.212870 Eh
Thermal correction to Gibbs Free Energy 0.152340 Eh
Sum of electronic and zero-point Energies -1529.822723 Eh
Sum of electronic and thermal Energies -1529.807716 Eh
Sum of electronic and thermal Enthalpies -1529.806772 Eh
Sum of electronic and thermal Free Energies -1529.867302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9595 0.4072 -0.6343 4.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7091 -106.3579 -111.0694 6.4513 2.2944 -2.7116

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