GENERAL INFO

Title: 000250981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155397
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: -1486.70737776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5532 -0.2786 4.8569 4.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8217 -112.6970 -108.3742 0.5820 2.5310 0.6244

JOB |

Energies

Energy Value Units
SCF Done: -1486.70737191 Eh
Zero-point correction 0.097896 Eh
Thermal correction to Energy 0.117873 Eh
Thermal correction to Enthalpy 0.118817 Eh
Thermal correction to Gibbs Free Energy 0.045263 Eh
Sum of electronic and zero-point Energies -1486.609476 Eh
Sum of electronic and thermal Energies -1486.589499 Eh
Sum of electronic and thermal Enthalpies -1486.588554 Eh
Sum of electronic and thermal Free Energies -1486.662109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2516 -4.8887 -0.0997 4.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1231 -108.5912 -112.5500 1.3083 0.4570 0.9891

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