GENERAL INFO

Title: 000198652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 F 3 N 4 O 4
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: -1623.29977576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9352 2.8674 -0.0499 4.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7964 -151.6044 -126.3611 1.4919 0.0377 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -1623.29978180 Eh
Zero-point correction 0.138182 Eh
Thermal correction to Energy 0.155965 Eh
Thermal correction to Enthalpy 0.156909 Eh
Thermal correction to Gibbs Free Energy 0.090300 Eh
Sum of electronic and zero-point Energies -1623.161599 Eh
Sum of electronic and thermal Energies -1623.143817 Eh
Sum of electronic and thermal Enthalpies -1623.142873 Eh
Sum of electronic and thermal Free Energies -1623.209482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4962 3.2567 0.0005 4.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6440 -151.1237 -126.3615 -2.1710 -0.0012 -0.0001

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