GENERAL INFO

Title: 000111693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 3 O 3
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: -1621.33693062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3518 2.4710 -1.2655 14.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8615 -166.2089 -166.0145 -21.7001 8.4510 -2.2218

JOB |

Energies

Energy Value Units
SCF Done: -1621.33697144 Eh
Zero-point correction 0.340303 Eh
Thermal correction to Energy 0.365616 Eh
Thermal correction to Enthalpy 0.366560 Eh
Thermal correction to Gibbs Free Energy 0.282634 Eh
Sum of electronic and zero-point Energies -1620.996668 Eh
Sum of electronic and thermal Energies -1620.971356 Eh
Sum of electronic and thermal Enthalpies -1620.970411 Eh
Sum of electronic and thermal Free Energies -1621.054338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2653 -3.1526 -0.4950 14.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4858 -162.4415 -167.6120 -25.9478 -0.4064 2.1478

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