GENERAL INFO

Title: 000030329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 3 N 1 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: -1114.94266199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2469 3.6884 1.0162 5.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4474 -108.0377 -112.6123 1.3334 -6.0920 0.2287

JOB |

Energies

Energy Value Units
SCF Done: -1114.94267288 Eh
Zero-point correction 0.175143 Eh
Thermal correction to Energy 0.192322 Eh
Thermal correction to Enthalpy 0.193266 Eh
Thermal correction to Gibbs Free Energy 0.128300 Eh
Sum of electronic and zero-point Energies -1114.767530 Eh
Sum of electronic and thermal Energies -1114.750351 Eh
Sum of electronic and thermal Enthalpies -1114.749407 Eh
Sum of electronic and thermal Free Energies -1114.814372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2550 -3.8139 -0.2024 5.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2020 -108.4629 -112.8473 0.4135 5.4841 -0.5935

Report data Creative Commons License
This HTML file Creative Commons License