GENERAL INFO

Title: 000100641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -888.411993551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3607 3.8410 -0.0013 8.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0241 -104.4118 -94.1282 3.4924 -0.0023 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -888.412002368 Eh
Zero-point correction 0.143782 Eh
Thermal correction to Energy 0.156249 Eh
Thermal correction to Enthalpy 0.157193 Eh
Thermal correction to Gibbs Free Energy 0.105216 Eh
Sum of electronic and zero-point Energies -888.268221 Eh
Sum of electronic and thermal Energies -888.255754 Eh
Sum of electronic and thermal Enthalpies -888.254810 Eh
Sum of electronic and thermal Free Energies -888.306787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1376 -4.2407 0.0013 8.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3870 -104.4389 -94.1285 -5.5303 0.0031 0.0027

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