GENERAL INFO

Title: 000020213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 3 N 3 O 2
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: -1379.76411960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2881 2.5130 0.0001 2.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2849 -101.0462 -102.1486 10.5392 -0.0069 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1379.76412480 Eh
Zero-point correction 0.110716 Eh
Thermal correction to Energy 0.123857 Eh
Thermal correction to Enthalpy 0.124801 Eh
Thermal correction to Gibbs Free Energy 0.069756 Eh
Sum of electronic and zero-point Energies -1379.653409 Eh
Sum of electronic and thermal Energies -1379.640268 Eh
Sum of electronic and thermal Enthalpies -1379.639324 Eh
Sum of electronic and thermal Free Energies -1379.694369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 -2.4495 0.0007 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3489 -101.1162 -102.1486 -12.1816 -0.0023 -0.0012

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