GENERAL INFO

Title: 000100827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 N 2 O 2
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: -785.801526369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9030 -3.4281 -0.7708 4.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2345 -85.8513 -94.2823 2.7863 0.2557 2.9161

JOB |

Energies

Energy Value Units
SCF Done: -785.801463999 Eh
Zero-point correction 0.229044 Eh
Thermal correction to Energy 0.243276 Eh
Thermal correction to Enthalpy 0.244220 Eh
Thermal correction to Gibbs Free Energy 0.186068 Eh
Sum of electronic and zero-point Energies -785.572420 Eh
Sum of electronic and thermal Energies -785.558188 Eh
Sum of electronic and thermal Enthalpies -785.557243 Eh
Sum of electronic and thermal Free Energies -785.615396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9469 3.4425 -0.4898 4.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9039 -85.3270 -94.7162 2.7617 -0.1776 -2.1736

Report data Creative Commons License
This HTML file Creative Commons License