GENERAL INFO

Title: 000149121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 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: -2078.30349258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5218 -4.4015 0.3496 4.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6180 -208.3383 -166.5031 -12.2408 5.6860 -0.7313

JOB |

Energies

Energy Value Units
SCF Done: -2078.30349751 Eh
Zero-point correction 0.285063 Eh
Thermal correction to Energy 0.310351 Eh
Thermal correction to Enthalpy 0.311295 Eh
Thermal correction to Gibbs Free Energy 0.224995 Eh
Sum of electronic and zero-point Energies -2078.018435 Eh
Sum of electronic and thermal Energies -2077.993147 Eh
Sum of electronic and thermal Enthalpies -2077.992202 Eh
Sum of electronic and thermal Free Energies -2078.078503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4629 4.3054 1.0078 4.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8786 -209.5498 -166.9542 -12.0693 -7.4129 -5.9425

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