GENERAL INFO

Title: 000216547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24F2N6O
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: -1530.43328874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7309 -0.8224 -0.7056 4.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5295 -216.0346 -178.6877 -11.8768 7.9644 -3.6434

JOB |

Energies

Energy Value Units
SCF Done: -1530.43330104 Eh
Zero-point correction 0.446530 Eh
Thermal correction to Energy 0.474081 Eh
Thermal correction to Enthalpy 0.475025 Eh
Thermal correction to Gibbs Free Energy 0.385588 Eh
Sum of electronic and zero-point Energies -1529.986771 Eh
Sum of electronic and thermal Energies -1529.959220 Eh
Sum of electronic and thermal Enthalpies -1529.958276 Eh
Sum of electronic and thermal Free Energies -1530.047713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7578 0.7142 0.6317 4.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2275 -217.1961 -178.4645 8.8730 -9.3240 0.9539

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