GENERAL INFO

Title: 000215369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26FNO
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: -1082.33588417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5036 0.1451 -1.5883 2.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3062 -154.0850 -146.0109 3.5719 1.1574 0.4868

JOB |

Energies

Energy Value Units
SCF Done: -1082.33565841 Eh
Zero-point correction 0.426331 Eh
Thermal correction to Energy 0.448748 Eh
Thermal correction to Enthalpy 0.449693 Eh
Thermal correction to Gibbs Free Energy 0.369056 Eh
Sum of electronic and zero-point Energies -1081.909327 Eh
Sum of electronic and thermal Energies -1081.886910 Eh
Sum of electronic and thermal Enthalpies -1081.885966 Eh
Sum of electronic and thermal Free Energies -1081.966603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 0.1452 -1.6186 2.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1949 -153.8594 -146.5164 3.8541 -0.8643 -1.6306

Report data Creative Commons License
This HTML file Creative Commons License