GENERAL INFO

Title: 000133249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 3 N 3 O 3
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: -1307.20829758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3883 5.2772 2.1908 9.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8362 -146.9254 -144.2677 -4.2210 -4.1805 1.5221

JOB |

Energies

Energy Value Units
SCF Done: -1307.20828913 Eh
Zero-point correction 0.306953 Eh
Thermal correction to Energy 0.329584 Eh
Thermal correction to Enthalpy 0.330528 Eh
Thermal correction to Gibbs Free Energy 0.252957 Eh
Sum of electronic and zero-point Energies -1306.901336 Eh
Sum of electronic and thermal Energies -1306.878705 Eh
Sum of electronic and thermal Enthalpies -1306.877761 Eh
Sum of electronic and thermal Free Energies -1306.955332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3934 5.1557 -2.4466 9.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2006 -147.5465 -144.0945 3.3078 -3.9330 -1.3384

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