GENERAL INFO

Title: 000069569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 3 N 1 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: -961.277834232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1843 -0.0027 -1.4284 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7563 -81.5922 -94.8770 0.0049 0.3072 -0.0277

JOB |

Energies

Energy Value Units
SCF Done: -961.277833730 Eh
Zero-point correction 0.115320 Eh
Thermal correction to Energy 0.127618 Eh
Thermal correction to Enthalpy 0.128563 Eh
Thermal correction to Gibbs Free Energy 0.074940 Eh
Sum of electronic and zero-point Energies -961.162513 Eh
Sum of electronic and thermal Energies -961.150215 Eh
Sum of electronic and thermal Enthalpies -961.149271 Eh
Sum of electronic and thermal Free Energies -961.202894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1821 0.0016 -1.4301 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1084 -81.5922 -94.9046 0.0032 -0.5760 0.0178

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