GENERAL INFO

Title: 000122123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 1 N 3 O 3
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: -718.588747699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2178 -4.5665 0.0021 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9846 -72.4379 -70.1376 -1.5054 -0.0053 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -718.588761230 Eh
Zero-point correction 0.081751 Eh
Thermal correction to Energy 0.091500 Eh
Thermal correction to Enthalpy 0.092444 Eh
Thermal correction to Gibbs Free Energy 0.045647 Eh
Sum of electronic and zero-point Energies -718.507010 Eh
Sum of electronic and thermal Energies -718.497262 Eh
Sum of electronic and thermal Enthalpies -718.496317 Eh
Sum of electronic and thermal Free Energies -718.543114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1109 -4.6168 0.0021 5.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0097 -72.5439 -70.1378 -1.0248 -0.0052 -0.0009

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