GENERAL INFO

Title: 000065801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38280
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: -820.189197242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9915 3.1342 0.8756 5.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8449 -91.6702 -97.2451 -3.1806 -1.8510 0.9020

JOB |

Energies

Energy Value Units
SCF Done: -820.189218973 Eh
Zero-point correction 0.257211 Eh
Thermal correction to Energy 0.273905 Eh
Thermal correction to Enthalpy 0.274849 Eh
Thermal correction to Gibbs Free Energy 0.210583 Eh
Sum of electronic and zero-point Energies -819.932008 Eh
Sum of electronic and thermal Energies -819.915314 Eh
Sum of electronic and thermal Enthalpies -819.914370 Eh
Sum of electronic and thermal Free Energies -819.978636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0162 3.1945 -0.4301 5.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1454 -91.1452 -97.2549 3.1433 -1.2818 -0.5464

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