GENERAL INFO

Title: 000262138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22FNO
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: -889.651609721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8813 -1.2138 -1.7466 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0154 -130.2558 -114.8298 -2.3719 -0.6266 -0.3523

JOB |

Energies

Energy Value Units
SCF Done: -889.651583837 Eh
Zero-point correction 0.355366 Eh
Thermal correction to Energy 0.373305 Eh
Thermal correction to Enthalpy 0.374250 Eh
Thermal correction to Gibbs Free Energy 0.307234 Eh
Sum of electronic and zero-point Energies -889.296218 Eh
Sum of electronic and thermal Energies -889.278278 Eh
Sum of electronic and thermal Enthalpies -889.277334 Eh
Sum of electronic and thermal Free Energies -889.344350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4870 -0.5413 -1.2614 2.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5437 -128.7225 -117.0726 -0.0044 -1.7980 -4.8993

Report data Creative Commons License
This HTML file Creative Commons License