GENERAL INFO

Title: 000021938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 3 O 1
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: -884.543577004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4047 6.1907 0.0056 8.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3689 -90.7516 -94.2615 -5.3463 -0.0031 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -884.543585269 Eh
Zero-point correction 0.143119 Eh
Thermal correction to Energy 0.155894 Eh
Thermal correction to Enthalpy 0.156839 Eh
Thermal correction to Gibbs Free Energy 0.103168 Eh
Sum of electronic and zero-point Energies -884.400467 Eh
Sum of electronic and thermal Energies -884.387691 Eh
Sum of electronic and thermal Enthalpies -884.386747 Eh
Sum of electronic and thermal Free Energies -884.440417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5703 6.0422 -0.0003 8.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2503 -90.7942 -94.2617 5.2974 0.0059 0.0013

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