GENERAL INFO

Title: 000090138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 N 1 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: -737.123118906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7015 0.0537 1.2557 6.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9405 -64.9421 -83.1737 -0.0976 -2.3404 -0.7655

JOB |

Energies

Energy Value Units
SCF Done: -737.123120960 Eh
Zero-point correction 0.126504 Eh
Thermal correction to Energy 0.136809 Eh
Thermal correction to Enthalpy 0.137753 Eh
Thermal correction to Gibbs Free Energy 0.090408 Eh
Sum of electronic and zero-point Energies -736.996617 Eh
Sum of electronic and thermal Energies -736.986312 Eh
Sum of electronic and thermal Enthalpies -736.985368 Eh
Sum of electronic and thermal Free Energies -737.032713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7030 -0.0143 -1.2484 6.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6881 -64.9116 -83.3310 -0.0212 -2.1045 -0.1720

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