GENERAL INFO

Title: 000238870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Cl2NO2
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: -1669.06327965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7537 2.9345 -0.2411 3.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3231 -131.2987 -138.2716 4.2979 -8.3972 -2.7197

JOB |

Energies

Energy Value Units
SCF Done: -1669.06329582 Eh
Zero-point correction 0.306416 Eh
Thermal correction to Energy 0.326866 Eh
Thermal correction to Enthalpy 0.327810 Eh
Thermal correction to Gibbs Free Energy 0.253316 Eh
Sum of electronic and zero-point Energies -1668.756880 Eh
Sum of electronic and thermal Energies -1668.736430 Eh
Sum of electronic and thermal Enthalpies -1668.735486 Eh
Sum of electronic and thermal Free Energies -1668.809979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4981 2.3190 -0.3514 3.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5967 -127.0331 -132.5312 -3.0633 -10.4852 6.6714

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