GENERAL INFO

Title: 000019636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 1 N 2
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: -559.354764756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4735 2.6747 -0.7659 3.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4578 -71.1902 -72.2426 -3.5439 -0.2686 0.8525

JOB |

Energies

Energy Value Units
SCF Done: -559.354743682 Eh
Zero-point correction 0.206367 Eh
Thermal correction to Energy 0.218603 Eh
Thermal correction to Enthalpy 0.219547 Eh
Thermal correction to Gibbs Free Energy 0.167559 Eh
Sum of electronic and zero-point Energies -559.148377 Eh
Sum of electronic and thermal Energies -559.136141 Eh
Sum of electronic and thermal Enthalpies -559.135197 Eh
Sum of electronic and thermal Free Energies -559.187185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5341 -2.1194 1.7513 3.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7715 -70.8693 -72.9835 2.6005 -0.7010 0.4022

Report data Creative Commons License
This HTML file Creative Commons License