GENERAL INFO

Title: 000067759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40992
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: -737.164957939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3732 1.5335 -2.1287 3.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3851 -78.7410 -76.6320 -7.1848 -3.6313 6.9155

JOB |

Energies

Energy Value Units
SCF Done: -737.164918024 Eh
Zero-point correction 0.128772 Eh
Thermal correction to Energy 0.139955 Eh
Thermal correction to Enthalpy 0.140899 Eh
Thermal correction to Gibbs Free Energy 0.091470 Eh
Sum of electronic and zero-point Energies -737.036146 Eh
Sum of electronic and thermal Energies -737.024963 Eh
Sum of electronic and thermal Enthalpies -737.024019 Eh
Sum of electronic and thermal Free Energies -737.073448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2769 -2.3372 2.3285 3.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7673 -70.9774 -77.2100 12.0354 -0.1942 6.3087

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