GENERAL INFO

Title: 000089462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 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: -812.101193946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1911 -0.8120 0.0431 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0300 -104.6804 -109.2794 1.2085 1.8902 -2.8662

JOB |

Energies

Energy Value Units
SCF Done: -812.101158001 Eh
Zero-point correction 0.301443 Eh
Thermal correction to Energy 0.319293 Eh
Thermal correction to Enthalpy 0.320237 Eh
Thermal correction to Gibbs Free Energy 0.254047 Eh
Sum of electronic and zero-point Energies -811.799715 Eh
Sum of electronic and thermal Energies -811.781865 Eh
Sum of electronic and thermal Enthalpies -811.780921 Eh
Sum of electronic and thermal Free Energies -811.847111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0655 1.1570 0.3293 3.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6894 -104.4636 -110.2273 -2.4005 -2.7540 -2.8409

Report data Creative Commons License
This HTML file Creative Commons License