GENERAL INFO

Title: 000021001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 F 1 N 2 O 2
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: -860.723015881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 -0.8709 -0.0044 1.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3224 -101.1749 -97.6173 -10.0728 0.0020 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -860.723015943 Eh
Zero-point correction 0.216205 Eh
Thermal correction to Energy 0.230893 Eh
Thermal correction to Enthalpy 0.231837 Eh
Thermal correction to Gibbs Free Energy 0.171180 Eh
Sum of electronic and zero-point Energies -860.506811 Eh
Sum of electronic and thermal Energies -860.492123 Eh
Sum of electronic and thermal Enthalpies -860.491179 Eh
Sum of electronic and thermal Free Energies -860.551836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8781 -0.8705 -0.0047 1.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2293 -101.1380 -97.6173 -9.9902 0.0004 0.0002

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