GENERAL INFO

Title: 000024252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -810.198126410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3251 1.5552 1.4545 3.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1434 -100.9016 -103.0316 -5.3564 -5.5252 -1.0052

JOB |

Energies

Energy Value Units
SCF Done: -810.198070982 Eh
Zero-point correction 0.286690 Eh
Thermal correction to Energy 0.303940 Eh
Thermal correction to Enthalpy 0.304884 Eh
Thermal correction to Gibbs Free Energy 0.239818 Eh
Sum of electronic and zero-point Energies -809.911381 Eh
Sum of electronic and thermal Energies -809.894131 Eh
Sum of electronic and thermal Enthalpies -809.893187 Eh
Sum of electronic and thermal Free Energies -809.958252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3412 -1.6859 -1.2715 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9947 -101.4708 -102.7674 5.5609 4.4879 -1.3597

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