GENERAL INFO

Title: 000249382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19FN2O7
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: -1317.37803559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3743 -2.5409 -2.3089 6.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3420 -149.8761 -146.9678 9.5927 -6.4572 0.4659

JOB |

Energies

Energy Value Units
SCF Done: -1317.37794028 Eh
Zero-point correction 0.336037 Eh
Thermal correction to Energy 0.360715 Eh
Thermal correction to Enthalpy 0.361659 Eh
Thermal correction to Gibbs Free Energy 0.277868 Eh
Sum of electronic and zero-point Energies -1317.041903 Eh
Sum of electronic and thermal Energies -1317.017225 Eh
Sum of electronic and thermal Enthalpies -1317.016281 Eh
Sum of electronic and thermal Free Energies -1317.100072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6895 0.5448 4.2873 6.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0744 -146.8856 -148.8019 -8.2816 1.7924 -0.3100

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