GENERAL INFO

Title: 000200802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -808.980852407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6584 -1.4826 0.2063 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8990 -99.4892 -100.7108 1.6008 3.2115 2.0268

JOB |

Energies

Energy Value Units
SCF Done: -808.980850796 Eh
Zero-point correction 0.267201 Eh
Thermal correction to Energy 0.282890 Eh
Thermal correction to Enthalpy 0.283834 Eh
Thermal correction to Gibbs Free Energy 0.222198 Eh
Sum of electronic and zero-point Energies -808.713649 Eh
Sum of electronic and thermal Energies -808.697961 Eh
Sum of electronic and thermal Enthalpies -808.697017 Eh
Sum of electronic and thermal Free Energies -808.758653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6541 -1.4881 0.1777 1.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7858 -99.5700 -100.5970 1.6529 3.0117 2.1154

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