GENERAL INFO

Title: 000134966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 2 N 4 O 2
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: -2063.26095385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4214 3.8305 2.1452 5.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5282 -198.5040 -170.5556 12.0035 2.8913 -4.2855

JOB |

Energies

Energy Value Units
SCF Done: -2063.26093387 Eh
Zero-point correction 0.391018 Eh
Thermal correction to Energy 0.418447 Eh
Thermal correction to Enthalpy 0.419391 Eh
Thermal correction to Gibbs Free Energy 0.327918 Eh
Sum of electronic and zero-point Energies -2062.869916 Eh
Sum of electronic and thermal Energies -2062.842487 Eh
Sum of electronic and thermal Enthalpies -2062.841543 Eh
Sum of electronic and thermal Free Energies -2062.933016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4293 -3.9230 1.9580 5.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6213 -198.6920 -170.2901 14.3424 -3.0112 2.5981

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