GENERAL INFO

Title: 000148862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 2 N 1 O 2
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: -1626.19938355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9430 -2.2173 1.5410 5.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2252 -109.8381 -117.9955 3.5436 -6.7074 8.5075

JOB |

Energies

Energy Value Units
SCF Done: -1626.19933813 Eh
Zero-point correction 0.209903 Eh
Thermal correction to Energy 0.227093 Eh
Thermal correction to Enthalpy 0.228037 Eh
Thermal correction to Gibbs Free Energy 0.162097 Eh
Sum of electronic and zero-point Energies -1625.989435 Eh
Sum of electronic and thermal Energies -1625.972246 Eh
Sum of electronic and thermal Enthalpies -1625.971301 Eh
Sum of electronic and thermal Free Energies -1626.037241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1434 -2.1394 0.8323 5.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8325 -122.3444 -106.3321 -7.5005 2.2657 5.8283

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