GENERAL INFO

Title: 000031639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -635.514120342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5912 2.6590 -0.7736 3.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4747 -69.2383 -85.6664 -5.9011 -1.3005 2.3371

JOB |

Energies

Energy Value Units
SCF Done: -635.514102851 Eh
Zero-point correction 0.219282 Eh
Thermal correction to Energy 0.232282 Eh
Thermal correction to Enthalpy 0.233227 Eh
Thermal correction to Gibbs Free Energy 0.179696 Eh
Sum of electronic and zero-point Energies -635.294821 Eh
Sum of electronic and thermal Energies -635.281820 Eh
Sum of electronic and thermal Enthalpies -635.280876 Eh
Sum of electronic and thermal Free Energies -635.334407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7546 2.4898 0.9601 3.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1180 -69.7205 -85.9694 6.9509 -0.8585 -1.1381

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