GENERAL INFO

Title: 000256211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F2N
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: -681.760712192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3020 0.0385 -0.0334 1.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9981 -77.6623 -84.6149 -0.0848 0.1821 12.7699

JOB |

Energies

Energy Value Units
SCF Done: -681.760732930 Eh
Zero-point correction 0.238676 Eh
Thermal correction to Energy 0.252383 Eh
Thermal correction to Enthalpy 0.253327 Eh
Thermal correction to Gibbs Free Energy 0.196823 Eh
Sum of electronic and zero-point Energies -681.522057 Eh
Sum of electronic and thermal Energies -681.508350 Eh
Sum of electronic and thermal Enthalpies -681.507406 Eh
Sum of electronic and thermal Free Energies -681.563909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3021 0.0326 -0.0366 1.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5747 -76.0647 -86.2131 -0.1214 0.1610 12.2228

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