GENERAL INFO

Title: 000094399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 F 3 N 3 O 4
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: -1727.38453660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7367 -0.3744 0.7136 4.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2740 -167.5632 -146.3124 0.0704 -1.0958 -2.9745

JOB |

Energies

Energy Value Units
SCF Done: -1727.38447667 Eh
Zero-point correction 0.277067 Eh
Thermal correction to Energy 0.302015 Eh
Thermal correction to Enthalpy 0.302959 Eh
Thermal correction to Gibbs Free Energy 0.220205 Eh
Sum of electronic and zero-point Energies -1727.107410 Eh
Sum of electronic and thermal Energies -1727.082461 Eh
Sum of electronic and thermal Enthalpies -1727.081517 Eh
Sum of electronic and thermal Free Energies -1727.164271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7528 -0.3727 0.5923 4.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1843 -164.0186 -150.0283 0.0763 -1.7917 8.5022

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