GENERAL INFO

Title: 000178218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1284.46377378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8750 -2.3598 0.2904 4.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7256 -111.0305 -131.8851 -2.6013 -0.0975 -2.4993

JOB |

Energies

Energy Value Units
SCF Done: -1284.46374996 Eh
Zero-point correction 0.209387 Eh
Thermal correction to Energy 0.229198 Eh
Thermal correction to Enthalpy 0.230142 Eh
Thermal correction to Gibbs Free Energy 0.158697 Eh
Sum of electronic and zero-point Energies -1284.254363 Eh
Sum of electronic and thermal Energies -1284.234552 Eh
Sum of electronic and thermal Enthalpies -1284.233608 Eh
Sum of electronic and thermal Free Energies -1284.305053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0117 2.1391 -0.0236 4.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8570 -110.4461 -132.1869 -0.9986 -0.0615 0.0949

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