GENERAL INFO

Title: 000261948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6F3NO3
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: -773.268105867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0440 -3.2151 -1.4850 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9448 -67.2325 -64.3279 0.9435 -3.4383 -3.8935

JOB |

Energies

Energy Value Units
SCF Done: -773.268073822 Eh
Zero-point correction 0.117399 Eh
Thermal correction to Energy 0.129856 Eh
Thermal correction to Enthalpy 0.130801 Eh
Thermal correction to Gibbs Free Energy 0.076856 Eh
Sum of electronic and zero-point Energies -773.150675 Eh
Sum of electronic and thermal Energies -773.138217 Eh
Sum of electronic and thermal Enthalpies -773.137273 Eh
Sum of electronic and thermal Free Energies -773.191218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0787 3.5199 -0.0980 4.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1982 -70.2169 -62.3139 0.7321 4.6122 -1.3645

Report data Creative Commons License
This HTML file Creative Commons License