GENERAL INFO

Title: 000147350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 2 N 1 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: -2008.16569033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6773 5.2472 1.0513 6.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0886 -164.7084 -178.0986 9.3333 7.7511 4.1937

JOB |

Energies

Energy Value Units
SCF Done: -2008.16561168 Eh
Zero-point correction 0.302371 Eh
Thermal correction to Energy 0.326982 Eh
Thermal correction to Enthalpy 0.327926 Eh
Thermal correction to Gibbs Free Energy 0.243199 Eh
Sum of electronic and zero-point Energies -2007.863241 Eh
Sum of electronic and thermal Energies -2007.838630 Eh
Sum of electronic and thermal Enthalpies -2007.837686 Eh
Sum of electronic and thermal Free Energies -2007.922413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3490 -5.3467 -1.5340 6.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1309 -164.1093 -176.8414 -8.7030 -8.7415 6.1939

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