GENERAL INFO

Title: 000144223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -812.210270233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 -0.9063 -0.0002 1.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3282 -72.2744 -80.2836 -5.0192 0.0140 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -812.210270465 Eh
Zero-point correction 0.130350 Eh
Thermal correction to Energy 0.141055 Eh
Thermal correction to Enthalpy 0.141999 Eh
Thermal correction to Gibbs Free Energy 0.093649 Eh
Sum of electronic and zero-point Energies -812.079920 Eh
Sum of electronic and thermal Energies -812.069215 Eh
Sum of electronic and thermal Enthalpies -812.068271 Eh
Sum of electronic and thermal Free Energies -812.116622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7927 0.9048 -0.0004 1.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4638 -72.2885 -80.2836 -5.0324 -0.0015 0.0013

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