GENERAL INFO

Title: 000015748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -712.806719445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9931 2.7667 1.6867 3.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2946 -87.0073 -94.9829 -12.3032 -5.0797 3.7267

JOB |

Energies

Energy Value Units
SCF Done: -712.806693707 Eh
Zero-point correction 0.253743 Eh
Thermal correction to Energy 0.266879 Eh
Thermal correction to Enthalpy 0.267823 Eh
Thermal correction to Gibbs Free Energy 0.213801 Eh
Sum of electronic and zero-point Energies -712.552950 Eh
Sum of electronic and thermal Energies -712.539815 Eh
Sum of electronic and thermal Enthalpies -712.538871 Eh
Sum of electronic and thermal Free Energies -712.592893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 3.1325 -0.5647 3.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1385 -84.8933 -96.1908 -12.8479 3.4008 -1.9899

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