GENERAL INFO

Title: 000215909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25FN2O2
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: -1211.58854343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0443 0.8746 -0.0195 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5929 -151.1243 -156.6272 27.6832 -8.7793 -3.1861

JOB |

Energies

Energy Value Units
SCF Done: -1211.58856612 Eh
Zero-point correction 0.425627 Eh
Thermal correction to Energy 0.450500 Eh
Thermal correction to Enthalpy 0.451444 Eh
Thermal correction to Gibbs Free Energy 0.365539 Eh
Sum of electronic and zero-point Energies -1211.162939 Eh
Sum of electronic and thermal Energies -1211.138066 Eh
Sum of electronic and thermal Enthalpies -1211.137122 Eh
Sum of electronic and thermal Free Energies -1211.223027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0476 0.8528 -0.1093 4.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7452 -150.2815 -156.7353 -27.6004 -6.7148 3.3415

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