GENERAL INFO

Title: 000130837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 3 N 1
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: -780.944317838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0758 -2.9011 1.5232 5.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8625 -85.5154 -90.4366 -1.4609 0.8201 -1.7471

JOB |

Energies

Energy Value Units
SCF Done: -780.944277941 Eh
Zero-point correction 0.229508 Eh
Thermal correction to Energy 0.243992 Eh
Thermal correction to Enthalpy 0.244936 Eh
Thermal correction to Gibbs Free Energy 0.187351 Eh
Sum of electronic and zero-point Energies -780.714770 Eh
Sum of electronic and thermal Energies -780.700286 Eh
Sum of electronic and thermal Enthalpies -780.699342 Eh
Sum of electronic and thermal Free Energies -780.756926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1156 3.0210 -1.1322 5.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8778 -84.8515 -90.5725 1.1826 -0.6130 -1.5410

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