GENERAL INFO

Title: 000293598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9F12N3O5
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: -2198.95055568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5479 1.3228 0.5814 6.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7439 -180.0560 -203.5763 -13.7486 7.1771 11.6124

JOB |

Energies

Energy Value Units
SCF Done: -2198.95052208 Eh
Zero-point correction 0.234564 Eh
Thermal correction to Energy 0.266607 Eh
Thermal correction to Enthalpy 0.267552 Eh
Thermal correction to Gibbs Free Energy 0.164839 Eh
Sum of electronic and zero-point Energies -2198.715958 Eh
Sum of electronic and thermal Energies -2198.683915 Eh
Sum of electronic and thermal Enthalpies -2198.682970 Eh
Sum of electronic and thermal Free Energies -2198.785683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0799 -1.3211 -2.4998 6.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0129 -198.0878 -178.0628 24.9395 -4.4462 -2.7109

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