GENERAL INFO

Title: 000136175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -776.405648840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6580 2.7168 -0.0525 5.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5839 -77.6683 -83.6007 3.9149 0.3071 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -776.405646616 Eh
Zero-point correction 0.155135 Eh
Thermal correction to Energy 0.167460 Eh
Thermal correction to Enthalpy 0.168404 Eh
Thermal correction to Gibbs Free Energy 0.114528 Eh
Sum of electronic and zero-point Energies -776.250512 Eh
Sum of electronic and thermal Energies -776.238187 Eh
Sum of electronic and thermal Enthalpies -776.237243 Eh
Sum of electronic and thermal Free Energies -776.291118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6054 2.8048 0.0626 5.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1419 -77.9019 -83.5994 -3.6238 0.3207 -0.0031

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