GENERAL INFO

Title: 000227154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClN2O
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: -1452.64924056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5926 -5.4291 0.0174 7.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9326 -152.6024 -148.7016 3.7939 0.0857 0.0203

JOB |

Energies

Energy Value Units
SCF Done: -1452.64918708 Eh
Zero-point correction 0.300968 Eh
Thermal correction to Energy 0.320347 Eh
Thermal correction to Enthalpy 0.321291 Eh
Thermal correction to Gibbs Free Energy 0.251514 Eh
Sum of electronic and zero-point Energies -1452.348219 Eh
Sum of electronic and thermal Energies -1452.328840 Eh
Sum of electronic and thermal Enthalpies -1452.327896 Eh
Sum of electronic and thermal Free Energies -1452.397673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3014 4.5877 0.0161 7.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9716 -149.4228 -148.7023 5.5621 -0.0921 -0.0297

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