GENERAL INFO

Title: 000259235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl2N2O2
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: -1755.28932256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -3.3877 1.1778 3.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3361 -126.7512 -142.2534 0.0084 -0.0037 -8.4540

JOB |

Energies

Energy Value Units
SCF Done: -1755.28932265 Eh
Zero-point correction 0.196503 Eh
Thermal correction to Energy 0.213273 Eh
Thermal correction to Enthalpy 0.214217 Eh
Thermal correction to Gibbs Free Energy 0.150880 Eh
Sum of electronic and zero-point Energies -1755.092819 Eh
Sum of electronic and thermal Energies -1755.076050 Eh
Sum of electronic and thermal Enthalpies -1755.075106 Eh
Sum of electronic and thermal Free Energies -1755.138443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.3872 -1.1793 3.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3360 -126.8764 -142.3144 0.0005 0.0006 8.3419

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