GENERAL INFO

Title: 000184727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 1 N 3 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: -724.301786102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8255 7.9714 -3.2578 10.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9079 -80.3985 -83.8426 18.5809 -9.6251 -5.1524

JOB |

Energies

Energy Value Units
SCF Done: -724.301784767 Eh
Zero-point correction 0.166968 Eh
Thermal correction to Energy 0.179583 Eh
Thermal correction to Enthalpy 0.180527 Eh
Thermal correction to Gibbs Free Energy 0.127603 Eh
Sum of electronic and zero-point Energies -724.134816 Eh
Sum of electronic and thermal Energies -724.122202 Eh
Sum of electronic and thermal Enthalpies -724.121258 Eh
Sum of electronic and thermal Free Energies -724.174182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7313 8.6019 1.1187 10.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9415 -76.6551 -87.7402 20.2716 1.2673 -3.5999

Report data Creative Commons License
This HTML file Creative Commons License