GENERAL INFO

Title: 000125110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 N 2 O 3
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: -744.397822447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0931 -1.7720 1.2521 3.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7313 -93.9879 -83.4777 -8.2173 -5.4023 -4.4836

JOB |

Energies

Energy Value Units
SCF Done: -744.397837704 Eh
Zero-point correction 0.171632 Eh
Thermal correction to Energy 0.183506 Eh
Thermal correction to Enthalpy 0.184450 Eh
Thermal correction to Gibbs Free Energy 0.133280 Eh
Sum of electronic and zero-point Energies -744.226205 Eh
Sum of electronic and thermal Energies -744.214332 Eh
Sum of electronic and thermal Enthalpies -744.213388 Eh
Sum of electronic and thermal Free Energies -744.264558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1153 1.4286 1.6047 3.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2690 -95.6657 -82.2472 -8.8419 3.5617 1.6549

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