GENERAL INFO

Title: 000179544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 2 N 1 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: -1700.07987475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9991 1.0025 1.5884 5.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2813 -121.3406 -117.4309 2.8576 -3.1659 1.1469

JOB |

Energies

Energy Value Units
SCF Done: -1700.07986143 Eh
Zero-point correction 0.190623 Eh
Thermal correction to Energy 0.207757 Eh
Thermal correction to Enthalpy 0.208701 Eh
Thermal correction to Gibbs Free Energy 0.142004 Eh
Sum of electronic and zero-point Energies -1699.889239 Eh
Sum of electronic and thermal Energies -1699.872105 Eh
Sum of electronic and thermal Enthalpies -1699.871160 Eh
Sum of electronic and thermal Free Energies -1699.937858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1008 0.2049 -1.5677 5.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0228 -122.5809 -116.3823 -6.8374 -0.5645 -0.3858

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