GENERAL INFO

Title: 000280201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClFN2O3
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: -1548.65099621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4291 2.6216 1.4662 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8602 -142.9009 -147.8721 18.4519 2.5859 -1.9974

JOB |

Energies

Energy Value Units
SCF Done: -1548.65096616 Eh
Zero-point correction 0.254370 Eh
Thermal correction to Energy 0.275321 Eh
Thermal correction to Enthalpy 0.276265 Eh
Thermal correction to Gibbs Free Energy 0.201454 Eh
Sum of electronic and zero-point Energies -1548.396596 Eh
Sum of electronic and thermal Energies -1548.375645 Eh
Sum of electronic and thermal Enthalpies -1548.374701 Eh
Sum of electronic and thermal Free Energies -1548.449512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4481 2.9663 -0.3574 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9565 -143.6155 -146.5245 -18.1646 -1.9827 2.6507

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