GENERAL INFO

Title: 000198605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 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: -1602.68899715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6179 -3.4724 0.3331 5.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1392 -154.6237 -154.9973 2.4025 -5.1317 -5.1799

JOB |

Energies

Energy Value Units
SCF Done: -1602.68898111 Eh
Zero-point correction 0.376821 Eh
Thermal correction to Energy 0.402550 Eh
Thermal correction to Enthalpy 0.403494 Eh
Thermal correction to Gibbs Free Energy 0.316600 Eh
Sum of electronic and zero-point Energies -1602.312160 Eh
Sum of electronic and thermal Energies -1602.286431 Eh
Sum of electronic and thermal Enthalpies -1602.285487 Eh
Sum of electronic and thermal Free Energies -1602.372381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7444 -3.3129 -0.5093 5.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8815 -155.1049 -154.5135 -3.9816 -5.5700 4.8318

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