GENERAL INFO

Title: 000043550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 F 1 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: -1032.98741803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 -2.4200 -0.3156 2.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2723 -119.5520 -129.5505 11.7201 11.7281 -10.2260

JOB |

Energies

Energy Value Units
SCF Done: -1032.98723115 Eh
Zero-point correction 0.323230 Eh
Thermal correction to Energy 0.342977 Eh
Thermal correction to Enthalpy 0.343921 Eh
Thermal correction to Gibbs Free Energy 0.272131 Eh
Sum of electronic and zero-point Energies -1032.664001 Eh
Sum of electronic and thermal Energies -1032.644254 Eh
Sum of electronic and thermal Enthalpies -1032.643310 Eh
Sum of electronic and thermal Free Energies -1032.715100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 2.3063 -0.7985 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8438 -115.6674 -133.7054 8.9782 -13.4582 7.5584

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