GENERAL INFO

Title: 000244899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25Cl2NO4
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: -2013.21920746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2437 -1.1952 0.8561 1.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1862 -160.2962 -172.8245 9.4233 6.6575 9.6208

JOB |

Energies

Energy Value Units
SCF Done: -2013.21917293 Eh
Zero-point correction 0.407921 Eh
Thermal correction to Energy 0.436869 Eh
Thermal correction to Enthalpy 0.437813 Eh
Thermal correction to Gibbs Free Energy 0.342750 Eh
Sum of electronic and zero-point Energies -2012.811252 Eh
Sum of electronic and thermal Energies -2012.782304 Eh
Sum of electronic and thermal Enthalpies -2012.781360 Eh
Sum of electronic and thermal Free Energies -2012.876423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3412 1.1500 0.7662 1.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3395 -160.1345 -173.3723 10.7872 -5.0223 -9.6274

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