GENERAL INFO

Title: 000214992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127665
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: -938.299489770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9506 -2.7254 -0.3815 2.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2510 -112.1265 -124.9789 14.1037 2.1621 -7.8594

JOB |

Energies

Energy Value Units
SCF Done: -938.299509248 Eh
Zero-point correction 0.264927 Eh
Thermal correction to Energy 0.282989 Eh
Thermal correction to Enthalpy 0.283933 Eh
Thermal correction to Gibbs Free Energy 0.216254 Eh
Sum of electronic and zero-point Energies -938.034582 Eh
Sum of electronic and thermal Energies -938.016520 Eh
Sum of electronic and thermal Enthalpies -938.015576 Eh
Sum of electronic and thermal Free Energies -938.083255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8965 -2.1226 -1.7800 2.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4617 -108.4548 -128.2083 11.5354 9.9096 2.6143

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