GENERAL INFO

Title: 000178956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 F 1 N 6 O 4
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: -1616.30399998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7516 14.9132 -0.8484 17.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0212 -215.7686 -193.6704 -42.3559 4.4912 -6.4911

JOB |

Energies

Energy Value Units
SCF Done: -1616.30402055 Eh
Zero-point correction 0.416915 Eh
Thermal correction to Energy 0.445873 Eh
Thermal correction to Enthalpy 0.446817 Eh
Thermal correction to Gibbs Free Energy 0.356442 Eh
Sum of electronic and zero-point Energies -1615.887106 Eh
Sum of electronic and thermal Energies -1615.858148 Eh
Sum of electronic and thermal Enthalpies -1615.857203 Eh
Sum of electronic and thermal Free Energies -1615.947579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6537 -14.9340 1.3466 17.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8404 -217.7806 -193.3051 39.0004 -5.3118 -5.6718

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