GENERAL INFO

Title: 000264972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18F3NO
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: -1086.77886130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 3.1980 -1.6987 3.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0922 -125.7781 -125.5112 11.4177 2.9889 4.5321

JOB |

Energies

Energy Value Units
SCF Done: -1086.77884954 Eh
Zero-point correction 0.311721 Eh
Thermal correction to Energy 0.332106 Eh
Thermal correction to Enthalpy 0.333050 Eh
Thermal correction to Gibbs Free Energy 0.262519 Eh
Sum of electronic and zero-point Energies -1086.467129 Eh
Sum of electronic and thermal Energies -1086.446743 Eh
Sum of electronic and thermal Enthalpies -1086.445799 Eh
Sum of electronic and thermal Free Energies -1086.516330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9656 2.9711 -0.9121 3.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7279 -119.0608 -123.1690 9.0933 3.6609 5.6627

Report data Creative Commons License
This HTML file Creative Commons License