GENERAL INFO

Title: 000026767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18912
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: -815.656524061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6608 2.7687 -0.0226 5.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1033 -84.1066 -90.2014 4.9546 0.1931 0.3253

JOB |

Energies

Energy Value Units
SCF Done: -815.656511994 Eh
Zero-point correction 0.183536 Eh
Thermal correction to Energy 0.197935 Eh
Thermal correction to Enthalpy 0.198879 Eh
Thermal correction to Gibbs Free Energy 0.139304 Eh
Sum of electronic and zero-point Energies -815.472976 Eh
Sum of electronic and thermal Energies -815.458577 Eh
Sum of electronic and thermal Enthalpies -815.457633 Eh
Sum of electronic and thermal Free Energies -815.517208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6155 2.8422 -0.0919 5.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0326 -84.3189 -90.2068 4.8049 0.2239 0.1433

Report data Creative Commons License
This HTML file Creative Commons License