GENERAL INFO

Title: 000189927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 5 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: -1025.58795487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4165 -7.9695 2.8724 11.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7099 -120.7165 -114.7695 30.7765 -27.3933 -1.0713

JOB |

Energies

Energy Value Units
SCF Done: -1025.58794117 Eh
Zero-point correction 0.258679 Eh
Thermal correction to Energy 0.277434 Eh
Thermal correction to Enthalpy 0.278378 Eh
Thermal correction to Gibbs Free Energy 0.210945 Eh
Sum of electronic and zero-point Energies -1025.329262 Eh
Sum of electronic and thermal Energies -1025.310507 Eh
Sum of electronic and thermal Enthalpies -1025.309563 Eh
Sum of electronic and thermal Free Energies -1025.376996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4780 -7.7727 -3.2283 11.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6373 -118.3919 -118.7014 43.6588 2.3272 -1.6219

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