GENERAL INFO

Title: 000269848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24Cl2N4O5
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: -2175.66220110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7837 -1.9560 -4.0931 5.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2173 -181.0572 -178.3572 -7.3790 13.5810 -0.9637

JOB |

Energies

Energy Value Units
SCF Done: -2175.66224608 Eh
Zero-point correction 0.405240 Eh
Thermal correction to Energy 0.436205 Eh
Thermal correction to Enthalpy 0.437149 Eh
Thermal correction to Gibbs Free Energy 0.337692 Eh
Sum of electronic and zero-point Energies -2175.257007 Eh
Sum of electronic and thermal Energies -2175.226041 Eh
Sum of electronic and thermal Enthalpies -2175.225097 Eh
Sum of electronic and thermal Free Energies -2175.324554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8311 4.3046 1.3321 5.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7581 -180.8260 -176.6212 -7.7640 -15.9028 1.7380

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