GENERAL INFO

Title: 000090426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1701.33164461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8233 3.1587 -0.0024 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6868 -130.1066 -123.5636 -3.0920 -0.0031 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1701.33161940 Eh
Zero-point correction 0.211512 Eh
Thermal correction to Energy 0.229726 Eh
Thermal correction to Enthalpy 0.230670 Eh
Thermal correction to Gibbs Free Energy 0.162349 Eh
Sum of electronic and zero-point Energies -1701.120107 Eh
Sum of electronic and thermal Energies -1701.101894 Eh
Sum of electronic and thermal Enthalpies -1701.100950 Eh
Sum of electronic and thermal Free Energies -1701.169271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6498 3.3061 -0.0054 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4583 -129.5662 -123.5646 -4.4273 0.0032 0.0115

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