GENERAL INFO

Title: 000131213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 F 1 N 1 O 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: -1039.74815114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9863 -0.1395 -1.3548 4.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8836 -138.8304 -136.5161 2.8684 -0.3017 -4.9069

JOB |

Energies

Energy Value Units
SCF Done: -1039.74815904 Eh
Zero-point correction 0.347265 Eh
Thermal correction to Energy 0.367415 Eh
Thermal correction to Enthalpy 0.368359 Eh
Thermal correction to Gibbs Free Energy 0.299217 Eh
Sum of electronic and zero-point Energies -1039.400894 Eh
Sum of electronic and thermal Energies -1039.380744 Eh
Sum of electronic and thermal Enthalpies -1039.379800 Eh
Sum of electronic and thermal Free Energies -1039.448942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9793 0.1936 1.3713 4.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3475 -139.3512 -136.5407 -2.4530 -1.0158 4.8508

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