GENERAL INFO

Title: 000230453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O2
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: -1337.53848251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8284 0.3868 0.2146 2.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7359 -110.1840 -131.0265 2.8203 -1.3358 10.3131

JOB |

Energies

Energy Value Units
SCF Done: -1337.53843058 Eh
Zero-point correction 0.277696 Eh
Thermal correction to Energy 0.297159 Eh
Thermal correction to Enthalpy 0.298103 Eh
Thermal correction to Gibbs Free Energy 0.227291 Eh
Sum of electronic and zero-point Energies -1337.260734 Eh
Sum of electronic and thermal Energies -1337.241272 Eh
Sum of electronic and thermal Enthalpies -1337.240328 Eh
Sum of electronic and thermal Free Energies -1337.311140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8541 0.0885 0.2121 2.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1909 -126.9100 -114.7775 4.4865 2.7517 13.0687

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