GENERAL INFO

Title: 000297090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23FN2O4
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: -1398.75348860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9496 0.3033 2.8618 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2300 -186.0539 -168.4110 18.4936 -9.0627 9.0641

JOB |

Energies

Energy Value Units
SCF Done: -1398.75344478 Eh
Zero-point correction 0.416756 Eh
Thermal correction to Energy 0.443230 Eh
Thermal correction to Enthalpy 0.444174 Eh
Thermal correction to Gibbs Free Energy 0.355322 Eh
Sum of electronic and zero-point Energies -1398.336689 Eh
Sum of electronic and thermal Energies -1398.310215 Eh
Sum of electronic and thermal Enthalpies -1398.309270 Eh
Sum of electronic and thermal Free Energies -1398.398122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9665 -0.5078 2.8145 4.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7746 -184.9044 -169.8906 17.8238 10.4347 -10.2632

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