GENERAL INFO

Title: 000232776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2NO
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: -1706.87705376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4466 -1.3707 0.1247 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6241 -132.6221 -140.1164 -12.8789 4.3187 -3.5036

JOB |

Energies

Energy Value Units
SCF Done: -1706.87706886 Eh
Zero-point correction 0.292998 Eh
Thermal correction to Energy 0.314306 Eh
Thermal correction to Enthalpy 0.315250 Eh
Thermal correction to Gibbs Free Energy 0.240884 Eh
Sum of electronic and zero-point Energies -1706.584071 Eh
Sum of electronic and thermal Energies -1706.562763 Eh
Sum of electronic and thermal Enthalpies -1706.561819 Eh
Sum of electronic and thermal Free Energies -1706.636185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3969 1.3989 0.4238 2.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5628 -130.8775 -141.4941 13.3475 1.2173 0.2178

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