GENERAL INFO

Title: 000135398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 F 4 N 2 O 3
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: -1733.17918489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 -3.2734 0.5016 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7193 -133.9588 -151.2703 -8.8576 -8.1008 2.1477

JOB |

Energies

Energy Value Units
SCF Done: -1733.17918546 Eh
Zero-point correction 0.234566 Eh
Thermal correction to Energy 0.257573 Eh
Thermal correction to Enthalpy 0.258517 Eh
Thermal correction to Gibbs Free Energy 0.179874 Eh
Sum of electronic and zero-point Energies -1732.944619 Eh
Sum of electronic and thermal Energies -1732.921612 Eh
Sum of electronic and thermal Enthalpies -1732.920668 Eh
Sum of electronic and thermal Free Energies -1732.999311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3431 2.4570 2.2228 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7193 -136.6563 -148.6936 -11.3535 2.3064 6.4094

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