GENERAL INFO

Title: 000214991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15FN2O3
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: -938.296378143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 -2.5879 -0.4975 2.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1865 -112.4089 -124.5925 14.7083 2.3621 -7.7305

JOB |

Energies

Energy Value Units
SCF Done: -938.296392082 Eh
Zero-point correction 0.265579 Eh
Thermal correction to Energy 0.282642 Eh
Thermal correction to Enthalpy 0.283586 Eh
Thermal correction to Gibbs Free Energy 0.218346 Eh
Sum of electronic and zero-point Energies -938.030813 Eh
Sum of electronic and thermal Energies -938.013750 Eh
Sum of electronic and thermal Enthalpies -938.012806 Eh
Sum of electronic and thermal Free Energies -938.078046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 -2.3615 -1.0872 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9688 -110.1088 -127.6495 13.5537 5.5006 -4.3852

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