GENERAL INFO

Title: 000264123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2NO2
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: -1626.23647475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9996 -2.3152 -0.6001 2.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6755 -108.4687 -116.8429 -8.7489 -1.1554 4.7691

JOB |

Energies

Energy Value Units
SCF Done: -1626.23649979 Eh
Zero-point correction 0.210454 Eh
Thermal correction to Energy 0.227385 Eh
Thermal correction to Enthalpy 0.228329 Eh
Thermal correction to Gibbs Free Energy 0.163669 Eh
Sum of electronic and zero-point Energies -1626.026046 Eh
Sum of electronic and thermal Energies -1626.009115 Eh
Sum of electronic and thermal Enthalpies -1626.008171 Eh
Sum of electronic and thermal Free Energies -1626.072831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7070 -2.4499 0.4672 2.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0481 -105.2421 -119.0952 -4.3014 2.9930 -0.3766

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