GENERAL INFO

Title: 000257455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17Cl2NO2
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: -1858.13052150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3510 2.9655 0.5010 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5127 -143.8956 -148.0650 0.8869 -7.0546 6.2951

JOB |

Energies

Energy Value Units
SCF Done: -1858.13053528 Eh
Zero-point correction 0.311677 Eh
Thermal correction to Energy 0.333856 Eh
Thermal correction to Enthalpy 0.334800 Eh
Thermal correction to Gibbs Free Energy 0.258146 Eh
Sum of electronic and zero-point Energies -1857.818859 Eh
Sum of electronic and thermal Energies -1857.796680 Eh
Sum of electronic and thermal Enthalpies -1857.795736 Eh
Sum of electronic and thermal Free Energies -1857.872390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 -2.6350 -0.8810 3.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0417 -144.1574 -146.1350 0.1638 8.1144 5.3110

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