GENERAL INFO

Title: 000038531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 F 2 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: -851.219969800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8762 -1.6424 -0.4403 5.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8666 -102.1406 -105.9107 -3.4801 0.9846 0.2696

JOB |

Energies

Energy Value Units
SCF Done: -851.219977385 Eh
Zero-point correction 0.274064 Eh
Thermal correction to Energy 0.290070 Eh
Thermal correction to Enthalpy 0.291015 Eh
Thermal correction to Gibbs Free Energy 0.230863 Eh
Sum of electronic and zero-point Energies -850.945914 Eh
Sum of electronic and thermal Energies -850.929907 Eh
Sum of electronic and thermal Enthalpies -850.928963 Eh
Sum of electronic and thermal Free Energies -850.989115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9199 1.5023 -0.4502 5.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3313 -101.8846 -105.8762 -3.3763 -0.9358 -0.5251

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