GENERAL INFO

Title: 000043922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -863.114034085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3675 3.6283 3.0425 5.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3634 -81.9575 -105.9675 4.9790 -1.3819 -1.2048

JOB |

Energies

Energy Value Units
SCF Done: -863.114007947 Eh
Zero-point correction 0.259966 Eh
Thermal correction to Energy 0.277882 Eh
Thermal correction to Enthalpy 0.278826 Eh
Thermal correction to Gibbs Free Energy 0.211427 Eh
Sum of electronic and zero-point Energies -862.854042 Eh
Sum of electronic and thermal Energies -862.836126 Eh
Sum of electronic and thermal Enthalpies -862.835182 Eh
Sum of electronic and thermal Free Energies -862.902581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1675 3.7150 -3.1509 5.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7592 -82.0432 -106.6644 -7.5067 -1.5107 0.1492

Report data Creative Commons License
This HTML file Creative Commons License