GENERAL INFO

Title: 000278886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17FN2O
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: -941.398422056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7715 2.1206 -0.9387 4.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1974 -125.4399 -113.4923 -10.3461 6.9259 1.7523

JOB |

Energies

Energy Value Units
SCF Done: -941.398347669 Eh
Zero-point correction 0.304498 Eh
Thermal correction to Energy 0.322477 Eh
Thermal correction to Enthalpy 0.323421 Eh
Thermal correction to Gibbs Free Energy 0.256596 Eh
Sum of electronic and zero-point Energies -941.093850 Eh
Sum of electronic and thermal Energies -941.075871 Eh
Sum of electronic and thermal Enthalpies -941.074927 Eh
Sum of electronic and thermal Free Energies -941.141752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6845 -2.4246 0.3692 4.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3878 -125.0415 -115.0951 12.1842 -4.6894 -1.6194

Report data Creative Commons License
This HTML file Creative Commons License