GENERAL INFO

Title: 000261634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClF3N3O3
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: -1457.40850214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2355 1.1384 1.4756 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9456 -104.8377 -111.6975 -5.1113 2.3607 2.0626

JOB |

Energies

Energy Value Units
SCF Done: -1457.40851319 Eh
Zero-point correction 0.158692 Eh
Thermal correction to Energy 0.176408 Eh
Thermal correction to Enthalpy 0.177353 Eh
Thermal correction to Gibbs Free Energy 0.110941 Eh
Sum of electronic and zero-point Energies -1457.249822 Eh
Sum of electronic and thermal Energies -1457.232105 Eh
Sum of electronic and thermal Enthalpies -1457.231161 Eh
Sum of electronic and thermal Free Energies -1457.297572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1131 1.1960 -1.7500 4.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0710 -105.7902 -110.6956 2.7103 1.7386 -2.7357

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