GENERAL INFO

Title: 000121567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 2 N 3 O 4
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: -2159.33271625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4546 8.0799 2.1874 8.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0617 -195.7677 -192.9485 30.9795 7.1560 6.4623

JOB |

Energies

Energy Value Units
SCF Done: -2159.33277991 Eh
Zero-point correction 0.401608 Eh
Thermal correction to Energy 0.431590 Eh
Thermal correction to Enthalpy 0.432535 Eh
Thermal correction to Gibbs Free Energy 0.332916 Eh
Sum of electronic and zero-point Energies -2158.931171 Eh
Sum of electronic and thermal Energies -2158.901190 Eh
Sum of electronic and thermal Enthalpies -2158.900245 Eh
Sum of electronic and thermal Free Energies -2158.999864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5895 -7.3342 3.9491 8.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6298 -197.6872 -189.5238 31.8123 -16.0258 -5.9865

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