GENERAL INFO

Title: 000011402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 F 1 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: -697.000385291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9747 1.9390 3.7433 5.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7634 -89.8007 -96.6217 4.2744 5.6999 2.3015

JOB |

Energies

Energy Value Units
SCF Done: -697.000344531 Eh
Zero-point correction 0.276633 Eh
Thermal correction to Energy 0.291659 Eh
Thermal correction to Enthalpy 0.292604 Eh
Thermal correction to Gibbs Free Energy 0.234274 Eh
Sum of electronic and zero-point Energies -696.723711 Eh
Sum of electronic and thermal Energies -696.708685 Eh
Sum of electronic and thermal Enthalpies -696.707741 Eh
Sum of electronic and thermal Free Energies -696.766070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2201 -3.6230 -1.6243 5.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0306 -88.8929 -96.0478 -7.6016 -2.4804 -2.2731

Report data Creative Commons License
This HTML file Creative Commons License