GENERAL INFO

Title: 000155667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 F 1 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: -1509.41091662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4963 -4.5419 0.4595 5.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3600 -130.4608 -138.5698 18.4917 13.7159 -8.7308

JOB |

Energies

Energy Value Units
SCF Done: -1509.41092809 Eh
Zero-point correction 0.227123 Eh
Thermal correction to Energy 0.246500 Eh
Thermal correction to Enthalpy 0.247444 Eh
Thermal correction to Gibbs Free Energy 0.177638 Eh
Sum of electronic and zero-point Energies -1509.183805 Eh
Sum of electronic and thermal Energies -1509.164428 Eh
Sum of electronic and thermal Enthalpies -1509.163484 Eh
Sum of electronic and thermal Free Energies -1509.233290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8295 -2.9521 1.0122 5.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7192 -119.4928 -135.4278 14.8067 14.8179 -2.9570

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