GENERAL INFO

Title: 000150624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 1 N 3 O 5
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: -1064.12271995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7624 -4.1878 1.3741 7.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0062 -131.5600 -110.9091 6.3279 -0.3964 -2.2103

JOB |

Energies

Energy Value Units
SCF Done: -1064.12269777 Eh
Zero-point correction 0.208999 Eh
Thermal correction to Energy 0.227738 Eh
Thermal correction to Enthalpy 0.228682 Eh
Thermal correction to Gibbs Free Energy 0.158942 Eh
Sum of electronic and zero-point Energies -1063.913699 Eh
Sum of electronic and thermal Energies -1063.894960 Eh
Sum of electronic and thermal Enthalpies -1063.894015 Eh
Sum of electronic and thermal Free Energies -1063.963756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9275 -3.8150 1.7135 7.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7960 -132.7339 -110.6705 5.8935 -0.6079 -0.7791

Report data Creative Commons License
This HTML file Creative Commons License