GENERAL INFO

Title: 000179757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 F 1 N 4
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: -590.242762828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9752 0.5740 1.5410 7.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0662 -69.3765 -64.4155 0.4907 -2.6132 -2.8840

JOB |

Energies

Energy Value Units
SCF Done: -590.242758272 Eh
Zero-point correction 0.161590 Eh
Thermal correction to Energy 0.172983 Eh
Thermal correction to Enthalpy 0.173927 Eh
Thermal correction to Gibbs Free Energy 0.123926 Eh
Sum of electronic and zero-point Energies -590.081168 Eh
Sum of electronic and thermal Energies -590.069776 Eh
Sum of electronic and thermal Enthalpies -590.068831 Eh
Sum of electronic and thermal Free Energies -590.118833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0451 -0.9668 0.8883 7.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8351 -63.4770 -70.6555 1.6668 0.0650 0.7490

Report data Creative Commons License
This HTML file Creative Commons License