GENERAL INFO

Title: 000215042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25Cl2NO5
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: -2202.53539682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4665 1.0234 0.2089 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7156 -209.5063 -179.9527 8.1163 -4.0865 2.5872

JOB |

Energies

Energy Value Units
SCF Done: -2202.53546846 Eh
Zero-point correction 0.427119 Eh
Thermal correction to Energy 0.458349 Eh
Thermal correction to Enthalpy 0.459293 Eh
Thermal correction to Gibbs Free Energy 0.362123 Eh
Sum of electronic and zero-point Energies -2202.108350 Eh
Sum of electronic and thermal Energies -2202.077120 Eh
Sum of electronic and thermal Enthalpies -2202.076176 Eh
Sum of electronic and thermal Free Energies -2202.173346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5953 -0.2229 0.3641 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2675 -202.1389 -183.2302 -12.9537 -0.3720 -6.6244

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