GENERAL INFO

Title: 000240936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl2NO2
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: -1783.22779763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5216 -3.7277 0.2234 8.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0836 -142.2074 -143.9048 -0.8280 6.9688 -0.5417

JOB |

Energies

Energy Value Units
SCF Done: -1783.22779066 Eh
Zero-point correction 0.319865 Eh
Thermal correction to Energy 0.342473 Eh
Thermal correction to Enthalpy 0.343417 Eh
Thermal correction to Gibbs Free Energy 0.266102 Eh
Sum of electronic and zero-point Energies -1782.907926 Eh
Sum of electronic and thermal Energies -1782.885318 Eh
Sum of electronic and thermal Enthalpies -1782.884374 Eh
Sum of electronic and thermal Free Energies -1782.961688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4968 -3.7701 0.3147 8.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3599 -141.4864 -143.9095 -3.0835 6.7679 -0.4806

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