GENERAL INFO

Title: 000118871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 2 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: -1566.05791870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1287 -2.9632 -0.2358 10.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6677 -161.2777 -161.6791 -13.1473 -1.4868 -0.0261

JOB |

Energies

Energy Value Units
SCF Done: -1566.05790316 Eh
Zero-point correction 0.325334 Eh
Thermal correction to Energy 0.348306 Eh
Thermal correction to Enthalpy 0.349251 Eh
Thermal correction to Gibbs Free Energy 0.270994 Eh
Sum of electronic and zero-point Energies -1565.732569 Eh
Sum of electronic and thermal Energies -1565.709597 Eh
Sum of electronic and thermal Enthalpies -1565.708653 Eh
Sum of electronic and thermal Free Energies -1565.786910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0300 -3.2745 0.3370 10.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4184 -160.8412 -161.6830 14.5830 -1.8367 0.0036

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