GENERAL INFO

Title: 000238900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl2N2O
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: -1605.19964254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1650 0.6328 0.0000 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5177 -113.0047 -124.6931 -4.0041 0.0007 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1605.19963246 Eh
Zero-point correction 0.202352 Eh
Thermal correction to Energy 0.218266 Eh
Thermal correction to Enthalpy 0.219210 Eh
Thermal correction to Gibbs Free Energy 0.156577 Eh
Sum of electronic and zero-point Energies -1604.997281 Eh
Sum of electronic and thermal Energies -1604.981366 Eh
Sum of electronic and thermal Enthalpies -1604.980422 Eh
Sum of electronic and thermal Free Energies -1605.043055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1561 0.6629 -0.0001 2.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8216 -113.2945 -124.6930 3.4678 0.0005 -0.0006

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