GENERAL INFO

Title: 000290921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13FN2
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: -597.398555212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7266 -1.3095 0.9019 4.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3853 -69.5784 -79.1910 -3.0819 -2.3200 -3.1977

JOB |

Energies

Energy Value Units
SCF Done: -597.398572054 Eh
Zero-point correction 0.209971 Eh
Thermal correction to Energy 0.223135 Eh
Thermal correction to Enthalpy 0.224079 Eh
Thermal correction to Gibbs Free Energy 0.170167 Eh
Sum of electronic and zero-point Energies -597.188601 Eh
Sum of electronic and thermal Energies -597.175437 Eh
Sum of electronic and thermal Enthalpies -597.174493 Eh
Sum of electronic and thermal Free Energies -597.228405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7153 1.5005 0.6031 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4393 -68.5778 -79.9784 -2.5901 3.1911 0.7912

Report data Creative Commons License
This HTML file Creative Commons License