GENERAL INFO

Title: 000179841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -857.021512215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 -2.6639 -0.5298 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6536 -102.4535 -98.6985 -8.2878 -0.6553 0.7785

JOB |

Energies

Energy Value Units
SCF Done: -857.021508736 Eh
Zero-point correction 0.241336 Eh
Thermal correction to Energy 0.256940 Eh
Thermal correction to Enthalpy 0.257885 Eh
Thermal correction to Gibbs Free Energy 0.197658 Eh
Sum of electronic and zero-point Energies -856.780173 Eh
Sum of electronic and thermal Energies -856.764568 Eh
Sum of electronic and thermal Enthalpies -856.763624 Eh
Sum of electronic and thermal Free Energies -856.823850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 2.7123 -0.0167 2.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4551 -100.5065 -99.1820 9.1792 -0.9304 1.5808

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