GENERAL INFO

Title: 000292713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15F2NO2
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: -908.184742276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8546 4.6297 2.0001 6.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2994 -109.9939 -101.2519 3.4385 6.2050 -0.9924

JOB |

Energies

Energy Value Units
SCF Done: -908.184809466 Eh
Zero-point correction 0.260513 Eh
Thermal correction to Energy 0.276847 Eh
Thermal correction to Enthalpy 0.277791 Eh
Thermal correction to Gibbs Free Energy 0.214688 Eh
Sum of electronic and zero-point Energies -907.924297 Eh
Sum of electronic and thermal Energies -907.907963 Eh
Sum of electronic and thermal Enthalpies -907.907019 Eh
Sum of electronic and thermal Free Energies -907.970122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0211 -4.8019 -1.0296 6.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6346 -108.6932 -103.3169 6.7361 -2.7883 -4.2182

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