GENERAL INFO

Title: 000280779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15FN2O
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: -635.744328537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 1.2843 1.4232 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7493 -82.6643 -78.7111 5.9295 4.2470 -5.3754

JOB |

Energies

Energy Value Units
SCF Done: -635.744314538 Eh
Zero-point correction 0.234810 Eh
Thermal correction to Energy 0.247575 Eh
Thermal correction to Enthalpy 0.248519 Eh
Thermal correction to Gibbs Free Energy 0.193726 Eh
Sum of electronic and zero-point Energies -635.509505 Eh
Sum of electronic and thermal Energies -635.496740 Eh
Sum of electronic and thermal Enthalpies -635.495796 Eh
Sum of electronic and thermal Free Energies -635.550589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2569 1.5262 -1.1956 2.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5803 -84.7530 -76.6868 -6.8429 3.3170 4.1086

Report data Creative Commons License
This HTML file Creative Commons License