GENERAL INFO

Title: 000136919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 2 N 2 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: -647.303935709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0136 1.2868 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4508 -54.9215 -48.3643 0.0001 0.0015 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -647.303935737 Eh
Zero-point correction 0.031179 Eh
Thermal correction to Energy 0.039664 Eh
Thermal correction to Enthalpy 0.040608 Eh
Thermal correction to Gibbs Free Energy -0.005313 Eh
Sum of electronic and zero-point Energies -647.272757 Eh
Sum of electronic and thermal Energies -647.264272 Eh
Sum of electronic and thermal Enthalpies -647.263328 Eh
Sum of electronic and thermal Free Energies -647.309249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0065 1.2868 1.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4508 -54.9219 -48.4457 0.0003 0.0014 0.0174

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