GENERAL INFO

Title: 000093756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 F 3 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: -1049.94871605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0993 0.5862 0.4186 4.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3756 -118.3900 -126.1551 3.8457 -0.7506 8.2447

JOB |

Energies

Energy Value Units
SCF Done: -1049.94870476 Eh
Zero-point correction 0.332548 Eh
Thermal correction to Energy 0.350718 Eh
Thermal correction to Enthalpy 0.351662 Eh
Thermal correction to Gibbs Free Energy 0.286498 Eh
Sum of electronic and zero-point Energies -1049.616157 Eh
Sum of electronic and thermal Energies -1049.597987 Eh
Sum of electronic and thermal Enthalpies -1049.597043 Eh
Sum of electronic and thermal Free Energies -1049.662207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0996 -0.5967 0.3998 4.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5251 -117.9084 -126.6636 3.7589 0.8867 -7.9786

Report data Creative Commons License
This HTML file Creative Commons License