GENERAL INFO

Title: 000127306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67668
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: -728.358467459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0458 -0.1533 0.7163 1.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2313 -77.2630 -78.2554 -3.1291 -2.9321 1.9785

JOB |

Energies

Energy Value Units
SCF Done: -728.358505141 Eh
Zero-point correction 0.179392 Eh
Thermal correction to Energy 0.193415 Eh
Thermal correction to Enthalpy 0.194359 Eh
Thermal correction to Gibbs Free Energy 0.137498 Eh
Sum of electronic and zero-point Energies -728.179113 Eh
Sum of electronic and thermal Energies -728.165090 Eh
Sum of electronic and thermal Enthalpies -728.164146 Eh
Sum of electronic and thermal Free Energies -728.221007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9920 -0.3356 -0.7305 1.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7077 -78.3463 -77.7289 3.2178 -3.3148 -1.7296

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