GENERAL INFO

Title: 000256883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17F2NO2
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: -909.375801724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9725 -1.8375 -0.8624 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0501 -99.2550 -111.0518 11.8274 5.9694 7.9027

JOB |

Energies

Energy Value Units
SCF Done: -909.375797419 Eh
Zero-point correction 0.281081 Eh
Thermal correction to Energy 0.299759 Eh
Thermal correction to Enthalpy 0.300703 Eh
Thermal correction to Gibbs Free Energy 0.231682 Eh
Sum of electronic and zero-point Energies -909.094716 Eh
Sum of electronic and thermal Energies -909.076039 Eh
Sum of electronic and thermal Enthalpies -909.075094 Eh
Sum of electronic and thermal Free Energies -909.144115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9538 1.8687 0.8150 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9763 -99.1432 -111.6502 -12.3306 -5.7324 7.3074

Report data Creative Commons License
This HTML file Creative Commons License