GENERAL INFO

Title: 000234422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135910
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: -1299.22658187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9268 -0.1250 0.1206 2.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5592 -131.9059 -134.1555 -2.2785 1.5621 -1.0406

JOB |

Energies

Energy Value Units
SCF Done: -1299.22657782 Eh
Zero-point correction 0.255452 Eh
Thermal correction to Energy 0.273487 Eh
Thermal correction to Enthalpy 0.274432 Eh
Thermal correction to Gibbs Free Energy 0.206784 Eh
Sum of electronic and zero-point Energies -1298.971126 Eh
Sum of electronic and thermal Energies -1298.953090 Eh
Sum of electronic and thermal Enthalpies -1298.952146 Eh
Sum of electronic and thermal Free Energies -1299.019794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9116 -0.3421 0.0115 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2213 -131.0971 -134.5626 -5.4141 0.0628 0.0142

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