GENERAL INFO

Title: 000086221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 2 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: -938.082365906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5590 -1.0796 1.2759 1.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9902 -110.9129 -102.4624 -22.7826 -3.1309 3.2513

JOB |

Energies

Energy Value Units
SCF Done: -938.082370027 Eh
Zero-point correction 0.206456 Eh
Thermal correction to Energy 0.222271 Eh
Thermal correction to Enthalpy 0.223215 Eh
Thermal correction to Gibbs Free Energy 0.161698 Eh
Sum of electronic and zero-point Energies -937.875914 Eh
Sum of electronic and thermal Energies -937.860099 Eh
Sum of electronic and thermal Enthalpies -937.859155 Eh
Sum of electronic and thermal Free Energies -937.920672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 1.0157 1.3455 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3465 -111.4332 -102.8675 -22.3541 2.2886 -4.2218

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