GENERAL INFO

Title: 000093915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 1 N 3 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: -843.236940101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6755 2.9975 -0.0003 3.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7671 -89.6201 -105.3888 -0.7366 -0.0032 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -843.236921326 Eh
Zero-point correction 0.276372 Eh
Thermal correction to Energy 0.291849 Eh
Thermal correction to Enthalpy 0.292793 Eh
Thermal correction to Gibbs Free Energy 0.233960 Eh
Sum of electronic and zero-point Energies -842.960550 Eh
Sum of electronic and thermal Energies -842.945072 Eh
Sum of electronic and thermal Enthalpies -842.944128 Eh
Sum of electronic and thermal Free Energies -843.002961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7755 2.9731 0.0003 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6824 -89.5509 -105.3882 -1.2265 -0.0031 0.0018

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