GENERAL INFO

Title: 000093760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 F 1 N 1 O 1
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: -850.421126624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4904 -0.7876 1.5772 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9697 -115.5364 -108.9049 3.0619 1.7057 3.5197

JOB |

Energies

Energy Value Units
SCF Done: -850.421269717 Eh
Zero-point correction 0.327790 Eh
Thermal correction to Energy 0.344225 Eh
Thermal correction to Enthalpy 0.345170 Eh
Thermal correction to Gibbs Free Energy 0.283199 Eh
Sum of electronic and zero-point Energies -850.093480 Eh
Sum of electronic and thermal Energies -850.077044 Eh
Sum of electronic and thermal Enthalpies -850.076100 Eh
Sum of electronic and thermal Free Energies -850.138071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5068 1.0032 1.4443 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9186 -116.5927 -107.9881 2.7618 -2.3174 -2.3736

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