GENERAL INFO

Title: 000003337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -820.189196586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9925 3.1395 0.8827 5.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8074 -91.6679 -97.2581 -3.2153 -1.8441 0.8965

JOB |

Energies

Energy Value Units
SCF Done: -820.189218477 Eh
Zero-point correction 0.257219 Eh
Thermal correction to Energy 0.273916 Eh
Thermal correction to Enthalpy 0.274861 Eh
Thermal correction to Gibbs Free Energy 0.210600 Eh
Sum of electronic and zero-point Energies -819.932000 Eh
Sum of electronic and thermal Energies -819.915302 Eh
Sum of electronic and thermal Enthalpies -819.914358 Eh
Sum of electronic and thermal Free Energies -819.978619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0187 3.1986 -0.4375 5.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1084 -91.1348 -97.2661 3.1675 -1.2738 -0.5456

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