GENERAL INFO

Title: 000295333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2NO2
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: -1782.01973376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8876 -1.5876 0.2332 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9914 -140.1721 -141.7094 2.1477 1.6181 -2.1903

JOB |

Energies

Energy Value Units
SCF Done: -1782.01965262 Eh
Zero-point correction 0.299497 Eh
Thermal correction to Energy 0.321073 Eh
Thermal correction to Enthalpy 0.322017 Eh
Thermal correction to Gibbs Free Energy 0.244959 Eh
Sum of electronic and zero-point Energies -1781.720156 Eh
Sum of electronic and thermal Energies -1781.698580 Eh
Sum of electronic and thermal Enthalpies -1781.697636 Eh
Sum of electronic and thermal Free Energies -1781.774694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0956 0.6948 -0.0897 5.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9458 -143.8016 -139.0944 -1.4311 1.3576 -0.2438

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