GENERAL INFO

Title: 000072413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3 O 3
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: -838.918922518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9211 -2.9517 -0.6872 4.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8579 -108.4491 -92.4982 13.1300 -0.7820 -0.1468

JOB |

Energies

Energy Value Units
SCF Done: -838.918928328 Eh
Zero-point correction 0.214776 Eh
Thermal correction to Energy 0.229594 Eh
Thermal correction to Enthalpy 0.230539 Eh
Thermal correction to Gibbs Free Energy 0.172777 Eh
Sum of electronic and zero-point Energies -838.704153 Eh
Sum of electronic and thermal Energies -838.689334 Eh
Sum of electronic and thermal Enthalpies -838.688390 Eh
Sum of electronic and thermal Free Energies -838.746151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5433 3.3124 1.0161 4.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0329 -111.2624 -92.8000 -8.0294 -0.5410 -2.1657

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