GENERAL INFO

Title: 000295011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185815
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: -1605.19933783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8305 -2.4851 0.0010 3.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8815 -108.2142 -124.6716 -9.0126 0.0061 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1605.19929134 Eh
Zero-point correction 0.202154 Eh
Thermal correction to Energy 0.218138 Eh
Thermal correction to Enthalpy 0.219082 Eh
Thermal correction to Gibbs Free Energy 0.155831 Eh
Sum of electronic and zero-point Energies -1604.997138 Eh
Sum of electronic and thermal Energies -1604.981154 Eh
Sum of electronic and thermal Enthalpies -1604.980209 Eh
Sum of electronic and thermal Free Energies -1605.043460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9591 2.3308 0.0001 3.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5161 -108.0320 -124.6702 -8.1411 -0.0024 0.0004

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