GENERAL INFO

Title: 000282046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21Cl2NO3
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: -1859.54683291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1544 3.2581 -0.3587 6.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5564 -158.2854 -167.2862 -8.3165 -9.6419 6.7895

JOB |

Energies

Energy Value Units
SCF Done: -1859.54679141 Eh
Zero-point correction 0.349252 Eh
Thermal correction to Energy 0.372151 Eh
Thermal correction to Enthalpy 0.373095 Eh
Thermal correction to Gibbs Free Energy 0.292908 Eh
Sum of electronic and zero-point Energies -1859.197539 Eh
Sum of electronic and thermal Energies -1859.174640 Eh
Sum of electronic and thermal Enthalpies -1859.173696 Eh
Sum of electronic and thermal Free Energies -1859.253883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1461 3.1277 -1.0265 6.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9054 -164.6033 -160.8308 5.5582 -12.1052 -7.7765

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