GENERAL INFO

Title: 000093304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 3 N 3 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: -1116.65762466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5504 -2.2223 -0.6178 6.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5895 -134.0914 -124.4833 -4.3667 -3.6782 -4.7090

JOB |

Energies

Energy Value Units
SCF Done: -1116.65762579 Eh
Zero-point correction 0.259007 Eh
Thermal correction to Energy 0.278301 Eh
Thermal correction to Enthalpy 0.279246 Eh
Thermal correction to Gibbs Free Energy 0.210292 Eh
Sum of electronic and zero-point Energies -1116.398619 Eh
Sum of electronic and thermal Energies -1116.379324 Eh
Sum of electronic and thermal Enthalpies -1116.378380 Eh
Sum of electronic and thermal Free Energies -1116.447333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5661 -2.0976 0.8445 6.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1343 -134.1340 -124.1904 4.3635 -3.8606 4.5649

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