GENERAL INFO

Title: 000298174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H5F10N3O2
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: -2113.96020723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6264 -0.0003 0.0011 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3513 -196.4514 -215.2405 -0.0032 -0.0171 4.7830

JOB |

Energies

Energy Value Units
SCF Done: -2113.96023211 Eh
Zero-point correction 0.224455 Eh
Thermal correction to Energy 0.254910 Eh
Thermal correction to Enthalpy 0.255854 Eh
Thermal correction to Gibbs Free Energy 0.158414 Eh
Sum of electronic and zero-point Energies -2113.735777 Eh
Sum of electronic and thermal Energies -2113.705322 Eh
Sum of electronic and thermal Enthalpies -2113.704378 Eh
Sum of electronic and thermal Free Energies -2113.801819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6268 -0.0001 0.0014 4.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9419 -199.8687 -211.8208 0.0004 -0.0196 8.6855

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