GENERAL INFO

Title: 000151473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 1 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: -728.360673374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 0.1420 1.4634 1.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5793 -87.3765 -78.6242 -4.4567 1.8884 2.4513

JOB |

Energies

Energy Value Units
SCF Done: -728.360662628 Eh
Zero-point correction 0.179747 Eh
Thermal correction to Energy 0.193529 Eh
Thermal correction to Enthalpy 0.194473 Eh
Thermal correction to Gibbs Free Energy 0.137743 Eh
Sum of electronic and zero-point Energies -728.180916 Eh
Sum of electronic and thermal Energies -728.167134 Eh
Sum of electronic and thermal Enthalpies -728.166190 Eh
Sum of electronic and thermal Free Energies -728.222919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1870 -0.0902 1.4588 1.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4866 -86.9440 -78.3158 -5.9498 -2.7358 -1.6839

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