GENERAL INFO

Title: 000026317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 1 N 2 O 1
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: -670.225824286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7171 3.8413 0.9064 5.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7016 -80.8435 -81.6239 3.6672 0.6946 -5.0390

JOB |

Energies

Energy Value Units
SCF Done: -670.225826889 Eh
Zero-point correction 0.172507 Eh
Thermal correction to Energy 0.184383 Eh
Thermal correction to Enthalpy 0.185327 Eh
Thermal correction to Gibbs Free Energy 0.134199 Eh
Sum of electronic and zero-point Energies -670.053320 Eh
Sum of electronic and thermal Energies -670.041444 Eh
Sum of electronic and thermal Enthalpies -670.040500 Eh
Sum of electronic and thermal Free Energies -670.091628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7282 3.8434 0.8494 5.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7184 -81.3265 -81.4175 3.5171 0.6731 -5.0267

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