GENERAL INFO

Title: 000117442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 4 N 2 O 2
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: -924.910930890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 0.0002 0.0061 0.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7542 -90.9546 -76.8526 -0.0017 0.0117 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -924.910930888 Eh
Zero-point correction 0.064080 Eh
Thermal correction to Energy 0.075973 Eh
Thermal correction to Enthalpy 0.076918 Eh
Thermal correction to Gibbs Free Energy 0.025569 Eh
Sum of electronic and zero-point Energies -924.846851 Eh
Sum of electronic and thermal Energies -924.834957 Eh
Sum of electronic and thermal Enthalpies -924.834013 Eh
Sum of electronic and thermal Free Energies -924.885362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 -0.0002 -0.0061 0.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6426 -90.9546 -76.8526 0.0004 -0.0112 0.0069

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