GENERAL INFO

Title: 000229983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N2O2
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: -1604.24441207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5902 -1.4636 1.5795 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7003 -115.2220 -112.8174 7.2829 -0.1563 -4.7567

JOB |

Energies

Energy Value Units
SCF Done: -1604.24444847 Eh
Zero-point correction 0.195974 Eh
Thermal correction to Energy 0.211384 Eh
Thermal correction to Enthalpy 0.212328 Eh
Thermal correction to Gibbs Free Energy 0.150197 Eh
Sum of electronic and zero-point Energies -1604.048475 Eh
Sum of electronic and thermal Energies -1604.033064 Eh
Sum of electronic and thermal Enthalpies -1604.032120 Eh
Sum of electronic and thermal Free Energies -1604.094251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3830 2.2849 -0.1862 2.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4513 -110.5015 -119.1394 7.8335 -5.7150 0.4610

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