GENERAL INFO

Title: 000211905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FNO2
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: -731.705719246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2584 -1.6695 0.9009 2.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3592 -86.1574 -95.3590 -1.7927 -5.7237 3.2209

JOB |

Energies

Energy Value Units
SCF Done: -731.705620559 Eh
Zero-point correction 0.229993 Eh
Thermal correction to Energy 0.245408 Eh
Thermal correction to Enthalpy 0.246352 Eh
Thermal correction to Gibbs Free Energy 0.185483 Eh
Sum of electronic and zero-point Energies -731.475628 Eh
Sum of electronic and thermal Energies -731.460213 Eh
Sum of electronic and thermal Enthalpies -731.459268 Eh
Sum of electronic and thermal Free Energies -731.520137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5278 -1.5001 -0.2393 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7445 -92.5566 -88.7880 1.7104 -4.5890 6.2847

Report data Creative Commons License
This HTML file Creative Commons License