GENERAL INFO

Title: 000206834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O
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: -1299.22420337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4185 -0.9731 -0.1431 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0748 -137.6982 -128.5572 -16.4956 2.2000 1.1852

JOB |

Energies

Energy Value Units
SCF Done: -1299.22420005 Eh
Zero-point correction 0.258127 Eh
Thermal correction to Energy 0.274693 Eh
Thermal correction to Enthalpy 0.275637 Eh
Thermal correction to Gibbs Free Energy 0.213005 Eh
Sum of electronic and zero-point Energies -1298.966073 Eh
Sum of electronic and thermal Energies -1298.949508 Eh
Sum of electronic and thermal Enthalpies -1298.948563 Eh
Sum of electronic and thermal Free Energies -1299.011195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2607 1.0223 0.1707 1.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2553 -131.5458 -128.4484 19.9703 -2.0614 0.2712

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