GENERAL INFO

Title: 000280734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O
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: -1300.36468663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6701 -2.2752 1.2575 6.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5156 -130.0400 -131.5442 -3.0417 2.6484 2.1758

JOB |

Energies

Energy Value Units
SCF Done: -1300.36460944 Eh
Zero-point correction 0.280749 Eh
Thermal correction to Energy 0.296764 Eh
Thermal correction to Enthalpy 0.297709 Eh
Thermal correction to Gibbs Free Energy 0.236927 Eh
Sum of electronic and zero-point Energies -1300.083860 Eh
Sum of electronic and thermal Energies -1300.067845 Eh
Sum of electronic and thermal Enthalpies -1300.066901 Eh
Sum of electronic and thermal Free Energies -1300.127682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2255 -3.4059 0.0310 6.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7810 -132.1141 -128.7045 5.1298 -0.2259 -0.6399

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