GENERAL INFO

Title: 000126184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 N 4 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: -931.029771463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8214 -6.3451 -0.0527 10.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1750 -109.6884 -99.5351 15.9989 -17.4684 -1.6061

JOB |

Energies

Energy Value Units
SCF Done: -931.029783129 Eh
Zero-point correction 0.214066 Eh
Thermal correction to Energy 0.229725 Eh
Thermal correction to Enthalpy 0.230669 Eh
Thermal correction to Gibbs Free Energy 0.168683 Eh
Sum of electronic and zero-point Energies -930.815717 Eh
Sum of electronic and thermal Energies -930.800058 Eh
Sum of electronic and thermal Enthalpies -930.799114 Eh
Sum of electronic and thermal Free Energies -930.861101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6875 6.5063 0.0823 10.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4652 -110.7969 -99.3039 -18.1549 17.2427 -1.2994

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