GENERAL INFO

Title: 000132781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 2 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: -1360.45846199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5429 -5.2176 -0.7036 6.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1690 -153.5758 -158.5368 -12.6885 2.4291 6.5850

JOB |

Energies

Energy Value Units
SCF Done: -1360.45849697 Eh
Zero-point correction 0.351673 Eh
Thermal correction to Energy 0.376541 Eh
Thermal correction to Enthalpy 0.377485 Eh
Thermal correction to Gibbs Free Energy 0.295936 Eh
Sum of electronic and zero-point Energies -1360.106823 Eh
Sum of electronic and thermal Energies -1360.081956 Eh
Sum of electronic and thermal Enthalpies -1360.081012 Eh
Sum of electronic and thermal Free Energies -1360.162561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4409 5.3052 -0.6990 6.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0989 -154.1533 -158.6148 -13.7661 -2.3051 -6.4286

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