GENERAL INFO

Title: 000203111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 F 1 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: -1069.69467996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1481 1.2933 0.5832 3.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7321 -87.5483 -76.5620 8.1298 2.9458 -6.7618

JOB |

Energies

Energy Value Units
SCF Done: -1069.69469429 Eh
Zero-point correction 0.153870 Eh
Thermal correction to Energy 0.167240 Eh
Thermal correction to Enthalpy 0.168185 Eh
Thermal correction to Gibbs Free Energy 0.109784 Eh
Sum of electronic and zero-point Energies -1069.540824 Eh
Sum of electronic and thermal Energies -1069.527454 Eh
Sum of electronic and thermal Enthalpies -1069.526510 Eh
Sum of electronic and thermal Free Energies -1069.584911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9571 -1.7693 -0.2216 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8962 -87.9064 -74.2823 -9.4956 -2.0320 -3.7956

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