GENERAL INFO

Title: 000219092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H21FN2O
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: -1248.21218331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8129 -1.3621 -2.9123 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1271 -177.2780 -183.6468 8.0917 -18.8361 4.9990

JOB |

Energies

Energy Value Units
SCF Done: -1248.21215933 Eh
Zero-point correction 0.391578 Eh
Thermal correction to Energy 0.416063 Eh
Thermal correction to Enthalpy 0.417008 Eh
Thermal correction to Gibbs Free Energy 0.333845 Eh
Sum of electronic and zero-point Energies -1247.820582 Eh
Sum of electronic and thermal Energies -1247.796096 Eh
Sum of electronic and thermal Enthalpies -1247.795152 Eh
Sum of electronic and thermal Free Energies -1247.878315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5905 2.9375 -2.1557 3.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8912 -178.4332 -167.4607 -16.9042 -2.7121 9.2403

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