GENERAL INFO

Title: 000279502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO3
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: -1739.43798537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1215 2.3027 1.9507 3.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8300 -135.3243 -128.0792 -2.6864 7.8926 3.2351

JOB |

Energies

Energy Value Units
SCF Done: -1739.43794002 Eh
Zero-point correction 0.220054 Eh
Thermal correction to Energy 0.238694 Eh
Thermal correction to Enthalpy 0.239638 Eh
Thermal correction to Gibbs Free Energy 0.171211 Eh
Sum of electronic and zero-point Energies -1739.217886 Eh
Sum of electronic and thermal Energies -1739.199246 Eh
Sum of electronic and thermal Enthalpies -1739.198302 Eh
Sum of electronic and thermal Free Energies -1739.266729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4965 -2.2885 1.6995 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0541 -133.4674 -127.9892 -0.9620 -8.0510 -5.0980

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