GENERAL INFO

Title: 000025194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 3 O 1
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: -1472.22803578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7235 4.2332 0.2044 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4967 -135.9017 -156.2661 -7.8955 2.6675 5.9661

JOB |

Energies

Energy Value Units
SCF Done: -1472.22796928 Eh
Zero-point correction 0.357165 Eh
Thermal correction to Energy 0.379466 Eh
Thermal correction to Enthalpy 0.380410 Eh
Thermal correction to Gibbs Free Energy 0.302208 Eh
Sum of electronic and zero-point Energies -1471.870804 Eh
Sum of electronic and thermal Energies -1471.848503 Eh
Sum of electronic and thermal Enthalpies -1471.847559 Eh
Sum of electronic and thermal Free Energies -1471.925761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5024 4.4626 -0.2934 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2040 -136.7358 -156.0337 8.4317 2.3444 -6.4898

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