GENERAL INFO

Title: 000037136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 6 N 1 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: -1300.16363957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4177 0.9806 -2.1604 2.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2020 -120.2682 -120.3726 -5.4963 -6.2005 -2.7422

JOB |

Energies

Energy Value Units
SCF Done: -1300.16362159 Eh
Zero-point correction 0.147586 Eh
Thermal correction to Energy 0.166624 Eh
Thermal correction to Enthalpy 0.167568 Eh
Thermal correction to Gibbs Free Energy 0.096284 Eh
Sum of electronic and zero-point Energies -1300.016035 Eh
Sum of electronic and thermal Energies -1299.996998 Eh
Sum of electronic and thermal Enthalpies -1299.996053 Eh
Sum of electronic and thermal Free Energies -1300.067338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2869 -0.2024 -2.3831 2.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7125 -122.8022 -117.8649 -8.8307 2.3081 1.7208

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