GENERAL INFO

Title: 000256227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7F7N2O
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: -1153.31096068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5226 2.4497 -0.3325 6.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5939 -100.9259 -98.1023 -1.1251 0.2222 -0.3567

JOB |

Energies

Energy Value Units
SCF Done: -1153.31096139 Eh
Zero-point correction 0.144116 Eh
Thermal correction to Energy 0.162345 Eh
Thermal correction to Enthalpy 0.163289 Eh
Thermal correction to Gibbs Free Energy 0.096419 Eh
Sum of electronic and zero-point Energies -1153.166846 Eh
Sum of electronic and thermal Energies -1153.148617 Eh
Sum of electronic and thermal Enthalpies -1153.147672 Eh
Sum of electronic and thermal Free Energies -1153.214543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5655 -2.3340 0.3196 6.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3227 -101.2109 -98.0877 0.4889 -0.0264 -0.2431

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