GENERAL INFO

Title: 000002764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1146.92248340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8161 -6.9422 -0.2447 9.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9004 -139.4539 -139.9938 -3.6602 -3.2143 -3.3116

JOB |

Energies

Energy Value Units
SCF Done: -1146.92246262 Eh
Zero-point correction 0.328661 Eh
Thermal correction to Energy 0.349767 Eh
Thermal correction to Enthalpy 0.350711 Eh
Thermal correction to Gibbs Free Energy 0.277667 Eh
Sum of electronic and zero-point Energies -1146.593802 Eh
Sum of electronic and thermal Energies -1146.572695 Eh
Sum of electronic and thermal Enthalpies -1146.571751 Eh
Sum of electronic and thermal Free Energies -1146.644796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7175 7.0296 0.4189 9.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2323 -139.5771 -140.1290 4.3245 3.3198 -3.0825

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