GENERAL INFO

Title: 000128610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 3 N 3 O 4
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: -1421.53808809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2185 5.9388 4.5909 9.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1095 -156.6360 -156.8258 -6.7393 -20.2755 1.5303

JOB |

Energies

Energy Value Units
SCF Done: -1421.53806923 Eh
Zero-point correction 0.338128 Eh
Thermal correction to Energy 0.363009 Eh
Thermal correction to Enthalpy 0.363953 Eh
Thermal correction to Gibbs Free Energy 0.281817 Eh
Sum of electronic and zero-point Energies -1421.199941 Eh
Sum of electronic and thermal Energies -1421.175060 Eh
Sum of electronic and thermal Enthalpies -1421.174116 Eh
Sum of electronic and thermal Free Energies -1421.256252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1659 5.8139 -4.8054 9.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4155 -157.4208 -155.8905 5.7574 -18.8856 -1.1003

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