GENERAL INFO

Title: 000289461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2FN2O
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: -1704.36169453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2407 -2.2393 0.0011 2.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0021 -125.8044 -128.0912 -10.7982 0.0033 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1704.36164835 Eh
Zero-point correction 0.194051 Eh
Thermal correction to Energy 0.210848 Eh
Thermal correction to Enthalpy 0.211792 Eh
Thermal correction to Gibbs Free Energy 0.147036 Eh
Sum of electronic and zero-point Energies -1704.167597 Eh
Sum of electronic and thermal Energies -1704.150800 Eh
Sum of electronic and thermal Enthalpies -1704.149856 Eh
Sum of electronic and thermal Free Energies -1704.214612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3387 2.1823 -0.0001 2.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8803 -124.9906 -128.0901 10.9055 0.0002 -0.0006

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