GENERAL INFO

Title: 000140386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 F 2 N 6 O 10
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: -1433.19218818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8619 0.7071 -4.3994 4.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2164 -140.7817 -125.9431 -0.9951 -2.2237 0.3690

JOB |

Energies

Energy Value Units
SCF Done: -1433.19220018 Eh
Zero-point correction 0.133365 Eh
Thermal correction to Energy 0.155170 Eh
Thermal correction to Enthalpy 0.156115 Eh
Thermal correction to Gibbs Free Energy 0.076926 Eh
Sum of electronic and zero-point Energies -1433.058836 Eh
Sum of electronic and thermal Energies -1433.037030 Eh
Sum of electronic and thermal Enthalpies -1433.036086 Eh
Sum of electronic and thermal Free Energies -1433.115275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4583 -0.0413 -4.6037 4.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2231 -140.4003 -126.0417 -1.3995 0.7013 -2.8566

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