GENERAL INFO

Title: 000246791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2F10N2O2
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: -1486.74522821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.2132 0.0008 0.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5973 -112.2210 -118.9687 0.0093 -5.9275 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -1486.74523227 Eh
Zero-point correction 0.099095 Eh
Thermal correction to Energy 0.118896 Eh
Thermal correction to Enthalpy 0.119840 Eh
Thermal correction to Gibbs Free Energy 0.046349 Eh
Sum of electronic and zero-point Energies -1486.646138 Eh
Sum of electronic and thermal Energies -1486.626337 Eh
Sum of electronic and thermal Enthalpies -1486.625392 Eh
Sum of electronic and thermal Free Energies -1486.698883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -0.2131 0.0053 0.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6352 -112.2420 -118.9244 -0.1741 -5.9035 -0.2057

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