GENERAL INFO

Title: 000075012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 F 3 N 1 O 2
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: -733.667995922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7456 -1.1172 -0.0001 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1407 -66.2091 -63.8899 -2.4835 0.0000 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -733.667996851 Eh
Zero-point correction 0.074629 Eh
Thermal correction to Energy 0.084478 Eh
Thermal correction to Enthalpy 0.085422 Eh
Thermal correction to Gibbs Free Energy 0.037623 Eh
Sum of electronic and zero-point Energies -733.593368 Eh
Sum of electronic and thermal Energies -733.583519 Eh
Sum of electronic and thermal Enthalpies -733.582575 Eh
Sum of electronic and thermal Free Energies -733.630374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7443 1.1205 0.0001 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2268 -66.1986 -63.8899 2.4502 0.0001 -0.0011

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