GENERAL INFO

Title: 000259766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl2N2O
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: -1795.42209444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6129 1.7830 -3.3668 5.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8026 -147.4417 -139.4910 3.0335 -2.9873 -6.5163

JOB |

Energies

Energy Value Units
SCF Done: -1795.42211933 Eh
Zero-point correction 0.230178 Eh
Thermal correction to Energy 0.248304 Eh
Thermal correction to Enthalpy 0.249248 Eh
Thermal correction to Gibbs Free Energy 0.181437 Eh
Sum of electronic and zero-point Energies -1795.191941 Eh
Sum of electronic and thermal Energies -1795.173816 Eh
Sum of electronic and thermal Enthalpies -1795.172872 Eh
Sum of electronic and thermal Free Energies -1795.240682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3555 4.0384 -0.0029 5.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8331 -135.8045 -151.1730 -0.8628 0.0402 0.0293

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