GENERAL INFO

Title: 000208018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 2 N 2 O 3
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: -1830.26274954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4822 -2.6046 0.0124 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2467 -135.5626 -141.9337 27.3659 -0.0935 -0.1120

JOB |

Energies

Energy Value Units
SCF Done: -1830.26275490 Eh
Zero-point correction 0.196397 Eh
Thermal correction to Energy 0.214867 Eh
Thermal correction to Enthalpy 0.215811 Eh
Thermal correction to Gibbs Free Energy 0.146636 Eh
Sum of electronic and zero-point Energies -1830.066358 Eh
Sum of electronic and thermal Energies -1830.047888 Eh
Sum of electronic and thermal Enthalpies -1830.046944 Eh
Sum of electronic and thermal Free Energies -1830.116119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5421 -2.4988 -0.0125 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2946 -133.9874 -141.9349 -27.2823 -0.0957 -0.0094

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