GENERAL INFO

Title: 000137536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 3 N 1 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: -815.671686234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8247 -1.4614 0.1648 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4215 -79.7721 -90.2217 -17.6605 -1.3942 -0.7433

JOB |

Energies

Energy Value Units
SCF Done: -815.671688955 Eh
Zero-point correction 0.183767 Eh
Thermal correction to Energy 0.197258 Eh
Thermal correction to Enthalpy 0.198202 Eh
Thermal correction to Gibbs Free Energy 0.141789 Eh
Sum of electronic and zero-point Energies -815.487922 Eh
Sum of electronic and thermal Energies -815.474431 Eh
Sum of electronic and thermal Enthalpies -815.473487 Eh
Sum of electronic and thermal Free Energies -815.529900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8332 -1.4389 -0.2133 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5217 -80.2094 -89.9801 17.5115 0.8624 1.1744

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