GENERAL INFO

Title: 000125957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 F 3 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: -912.338523209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4980 1.4755 -0.1844 6.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2859 -94.5854 -110.0074 7.7496 4.4893 1.1617

JOB |

Energies

Energy Value Units
SCF Done: -912.338512387 Eh
Zero-point correction 0.262134 Eh
Thermal correction to Energy 0.277609 Eh
Thermal correction to Enthalpy 0.278553 Eh
Thermal correction to Gibbs Free Energy 0.216660 Eh
Sum of electronic and zero-point Energies -912.076378 Eh
Sum of electronic and thermal Energies -912.060903 Eh
Sum of electronic and thermal Enthalpies -912.059959 Eh
Sum of electronic and thermal Free Energies -912.121852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5205 1.3597 0.2656 6.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6233 -94.1279 -109.9195 -7.0462 4.2559 -1.3412

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