GENERAL INFO

Title: 000203078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 1 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: -673.566111208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1045 3.5726 0.6125 5.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5334 -75.2682 -92.3566 4.4310 -4.0753 -2.4329

JOB |

Energies

Energy Value Units
SCF Done: -673.566110491 Eh
Zero-point correction 0.226515 Eh
Thermal correction to Energy 0.239049 Eh
Thermal correction to Enthalpy 0.239993 Eh
Thermal correction to Gibbs Free Energy 0.188318 Eh
Sum of electronic and zero-point Energies -673.339595 Eh
Sum of electronic and thermal Energies -673.327062 Eh
Sum of electronic and thermal Enthalpies -673.326118 Eh
Sum of electronic and thermal Free Energies -673.377792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1139 3.5708 -0.5569 5.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1411 -74.9839 -92.3124 -4.4315 -4.0620 2.6350

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