GENERAL INFO

Title: 000044073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 F 3 N 1 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: -1726.54530548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1719 1.5052 2.1693 2.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1496 -134.7933 -145.8433 0.1326 -3.3866 -5.1661

JOB |

Energies

Energy Value Units
SCF Done: -1726.54526166 Eh
Zero-point correction 0.188950 Eh
Thermal correction to Energy 0.210300 Eh
Thermal correction to Enthalpy 0.211244 Eh
Thermal correction to Gibbs Free Energy 0.133606 Eh
Sum of electronic and zero-point Energies -1726.356312 Eh
Sum of electronic and thermal Energies -1726.334962 Eh
Sum of electronic and thermal Enthalpies -1726.334018 Eh
Sum of electronic and thermal Free Energies -1726.411656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1419 0.8557 -2.5117 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2306 -133.3886 -147.5729 -3.1855 -4.9127 1.8203

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