GENERAL INFO

Title: 000126040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 F 1 N 5 O 6
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: -1749.63547296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2764 2.5788 0.1759 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6910 -148.6174 -158.8987 10.6348 2.5319 6.0781

JOB |

Energies

Energy Value Units
SCF Done: -1749.63544238 Eh
Zero-point correction 0.288931 Eh
Thermal correction to Energy 0.312597 Eh
Thermal correction to Enthalpy 0.313541 Eh
Thermal correction to Gibbs Free Energy 0.232616 Eh
Sum of electronic and zero-point Energies -1749.346511 Eh
Sum of electronic and thermal Energies -1749.322845 Eh
Sum of electronic and thermal Enthalpies -1749.321901 Eh
Sum of electronic and thermal Free Energies -1749.402826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2364 2.6183 0.4028 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6997 -149.4862 -158.3225 7.8154 0.5979 6.7516

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