GENERAL INFO

Title: 000013087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 F 1 N 2 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: -829.599136284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -1.3662 -1.0676 1.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0157 -110.2337 -110.7983 -7.7216 -3.3289 -2.0628

JOB |

Energies

Energy Value Units
SCF Done: -829.599099082 Eh
Zero-point correction 0.326591 Eh
Thermal correction to Energy 0.345638 Eh
Thermal correction to Enthalpy 0.346583 Eh
Thermal correction to Gibbs Free Energy 0.277366 Eh
Sum of electronic and zero-point Energies -829.272508 Eh
Sum of electronic and thermal Energies -829.253461 Eh
Sum of electronic and thermal Enthalpies -829.252517 Eh
Sum of electronic and thermal Free Energies -829.321734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0399 -1.5246 0.8298 1.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4432 -111.3636 -110.2590 7.1653 -1.8223 2.2158

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