GENERAL INFO

Title: 000149194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 1 N 7
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: -677.606079950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3573 1.1639 -1.1140 1.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5685 -74.5424 -73.7226 6.1265 -5.4816 -2.6309

JOB |

Energies

Energy Value Units
SCF Done: -677.606048183 Eh
Zero-point correction 0.153652 Eh
Thermal correction to Energy 0.165784 Eh
Thermal correction to Enthalpy 0.166728 Eh
Thermal correction to Gibbs Free Energy 0.115377 Eh
Sum of electronic and zero-point Energies -677.452397 Eh
Sum of electronic and thermal Energies -677.440264 Eh
Sum of electronic and thermal Enthalpies -677.439320 Eh
Sum of electronic and thermal Free Energies -677.490671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 1.6077 0.0686 1.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5908 -71.9435 -76.7660 7.8640 0.2910 -0.0458

Report data Creative Commons License
This HTML file Creative Commons License