GENERAL INFO

Title: 000278811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2
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: -1528.84671245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5243 0.3683 0.3605 3.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8523 -116.7754 -104.0915 1.9341 2.1296 1.5050

JOB |

Energies

Energy Value Units
SCF Done: -1528.84669957 Eh
Zero-point correction 0.176403 Eh
Thermal correction to Energy 0.189820 Eh
Thermal correction to Enthalpy 0.190764 Eh
Thermal correction to Gibbs Free Energy 0.134737 Eh
Sum of electronic and zero-point Energies -1528.670297 Eh
Sum of electronic and thermal Energies -1528.656880 Eh
Sum of electronic and thermal Enthalpies -1528.655935 Eh
Sum of electronic and thermal Free Energies -1528.711963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5401 0.3937 -0.0270 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9179 -104.2990 -117.1597 0.7216 -0.1419 -0.0138

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