GENERAL INFO

Title: 000051292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 3 N 1 O 6
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: -1694.35056166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8329 0.3398 1.9812 8.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2974 -187.0869 -184.3842 -7.7104 9.2180 -8.6897

JOB |

Energies

Energy Value Units
SCF Done: -1694.35060467 Eh
Zero-point correction 0.431367 Eh
Thermal correction to Energy 0.464987 Eh
Thermal correction to Enthalpy 0.465931 Eh
Thermal correction to Gibbs Free Energy 0.364756 Eh
Sum of electronic and zero-point Energies -1693.919238 Eh
Sum of electronic and thermal Energies -1693.885618 Eh
Sum of electronic and thermal Enthalpies -1693.884674 Eh
Sum of electronic and thermal Free Energies -1693.985849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8489 0.6269 1.8404 8.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2502 -186.4379 -186.2760 -8.9211 9.7697 -7.8275

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