GENERAL INFO

Title: 000243101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2Cl2F3N3
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: -1574.75138776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7811 -4.5930 0.0561 4.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6479 -80.8287 -87.5924 2.9599 0.2935 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -1574.75139524 Eh
Zero-point correction 0.075123 Eh
Thermal correction to Energy 0.086987 Eh
Thermal correction to Enthalpy 0.087931 Eh
Thermal correction to Gibbs Free Energy 0.035341 Eh
Sum of electronic and zero-point Energies -1574.676272 Eh
Sum of electronic and thermal Energies -1574.664408 Eh
Sum of electronic and thermal Enthalpies -1574.663464 Eh
Sum of electronic and thermal Free Energies -1574.716054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8856 4.5628 -0.3278 4.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0224 -81.0513 -87.5453 4.5602 -0.5648 -0.5222

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