GENERAL INFO

Title: 000253441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17FN2O3
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: -1015.53672701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4616 4.4244 -0.3730 6.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0918 -123.2171 -117.2274 11.4063 -10.9152 -1.9216

JOB |

Energies

Energy Value Units
SCF Done: -1015.53680132 Eh
Zero-point correction 0.295950 Eh
Thermal correction to Energy 0.316674 Eh
Thermal correction to Enthalpy 0.317618 Eh
Thermal correction to Gibbs Free Energy 0.244126 Eh
Sum of electronic and zero-point Energies -1015.240852 Eh
Sum of electronic and thermal Energies -1015.220128 Eh
Sum of electronic and thermal Enthalpies -1015.219183 Eh
Sum of electronic and thermal Free Energies -1015.292675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9790 4.7633 1.0461 6.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6347 -119.7729 -119.3229 12.5389 -7.4136 -3.6666

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