GENERAL INFO

Title: 000280739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176408
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: -1300.35600298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4671 3.5726 -1.8603 4.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8105 -116.6557 -135.3250 -1.9117 7.2680 9.0239

JOB |

Energies

Energy Value Units
SCF Done: -1300.35602763 Eh
Zero-point correction 0.279568 Eh
Thermal correction to Energy 0.296620 Eh
Thermal correction to Enthalpy 0.297564 Eh
Thermal correction to Gibbs Free Energy 0.232732 Eh
Sum of electronic and zero-point Energies -1300.076460 Eh
Sum of electronic and thermal Energies -1300.059408 Eh
Sum of electronic and thermal Enthalpies -1300.058464 Eh
Sum of electronic and thermal Free Energies -1300.123296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7306 -2.7202 -2.7293 4.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7873 -113.4633 -139.0723 -2.0190 -9.0257 -2.2840

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