GENERAL INFO

Title: 000156238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 1 F 3 N 2 O 5
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: -1742.47177661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6562 4.7615 -1.4269 5.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3770 -149.8291 -139.9165 -12.2853 3.9939 -0.6780

JOB |

Energies

Energy Value Units
SCF Done: -1742.47173458 Eh
Zero-point correction 0.176503 Eh
Thermal correction to Energy 0.197618 Eh
Thermal correction to Enthalpy 0.198562 Eh
Thermal correction to Gibbs Free Energy 0.121285 Eh
Sum of electronic and zero-point Energies -1742.295231 Eh
Sum of electronic and thermal Energies -1742.274117 Eh
Sum of electronic and thermal Enthalpies -1742.273172 Eh
Sum of electronic and thermal Free Energies -1742.350450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6967 4.2081 -2.6047 5.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5027 -149.9056 -140.5659 -10.8306 8.8444 2.0355

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