GENERAL INFO

Title: 000183122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1777.91500861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8631 -0.0186 -0.3170 5.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7607 -167.7756 -148.6078 0.0502 3.0720 -3.3448

JOB |

Energies

Energy Value Units
SCF Done: -1777.91498128 Eh
Zero-point correction 0.205327 Eh
Thermal correction to Energy 0.227483 Eh
Thermal correction to Enthalpy 0.228427 Eh
Thermal correction to Gibbs Free Energy 0.152460 Eh
Sum of electronic and zero-point Energies -1777.709654 Eh
Sum of electronic and thermal Energies -1777.687498 Eh
Sum of electronic and thermal Enthalpies -1777.686554 Eh
Sum of electronic and thermal Free Energies -1777.762521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8548 0.4175 -0.1280 5.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8399 -165.9398 -149.9685 0.8631 -4.0869 6.4216

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