GENERAL INFO

Title: 000133662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 1 O 3
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: -806.848453057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3478 -0.5047 1.3192 2.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8600 -87.4494 -95.2659 -7.4387 9.1760 0.4550

JOB |

Energies

Energy Value Units
SCF Done: -806.848416341 Eh
Zero-point correction 0.235515 Eh
Thermal correction to Energy 0.252093 Eh
Thermal correction to Enthalpy 0.253037 Eh
Thermal correction to Gibbs Free Energy 0.190304 Eh
Sum of electronic and zero-point Energies -806.612901 Eh
Sum of electronic and thermal Energies -806.596323 Eh
Sum of electronic and thermal Enthalpies -806.595379 Eh
Sum of electronic and thermal Free Energies -806.658112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3138 -0.5944 1.3419 2.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1719 -87.0516 -95.1727 -7.3499 9.0334 0.2793

Report data Creative Commons License
This HTML file Creative Commons License