GENERAL INFO

Title: 000198854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -903.550227877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1096 0.8273 0.3325 0.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3324 -111.2583 -119.1672 2.9294 -11.3447 -7.0769

JOB |

Energies

Energy Value Units
SCF Done: -903.550198649 Eh
Zero-point correction 0.312261 Eh
Thermal correction to Energy 0.330613 Eh
Thermal correction to Enthalpy 0.331558 Eh
Thermal correction to Gibbs Free Energy 0.262968 Eh
Sum of electronic and zero-point Energies -903.237938 Eh
Sum of electronic and thermal Energies -903.219585 Eh
Sum of electronic and thermal Enthalpies -903.218641 Eh
Sum of electronic and thermal Free Energies -903.287230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0812 0.5572 -0.6997 0.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0480 -119.7112 -109.5568 -12.5323 -4.9542 2.2005

Report data Creative Commons License
This HTML file Creative Commons License