GENERAL INFO

Title: 000243307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6F3N3O7
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: -1487.38703474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0751 1.3977 3.5879 3.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5472 -165.2123 -144.4355 -7.9008 2.2754 6.3962

JOB |

Energies

Energy Value Units
SCF Done: -1487.38703337 Eh
Zero-point correction 0.187411 Eh
Thermal correction to Energy 0.209701 Eh
Thermal correction to Enthalpy 0.210645 Eh
Thermal correction to Gibbs Free Energy 0.132135 Eh
Sum of electronic and zero-point Energies -1487.199622 Eh
Sum of electronic and thermal Energies -1487.177333 Eh
Sum of electronic and thermal Enthalpies -1487.176389 Eh
Sum of electronic and thermal Free Energies -1487.254898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1213 1.5517 -3.5231 3.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3712 -163.7151 -145.2856 5.5041 2.4734 -7.1340

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