GENERAL INFO

Title: 000228797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15FN4O2
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: -1048.64335479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6219 -1.9080 -4.3524 9.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6143 -114.5400 -136.7896 -19.3977 -11.3671 0.1533

JOB |

Energies

Energy Value Units
SCF Done: -1048.64341387 Eh
Zero-point correction 0.285910 Eh
Thermal correction to Energy 0.304717 Eh
Thermal correction to Enthalpy 0.305661 Eh
Thermal correction to Gibbs Free Energy 0.238177 Eh
Sum of electronic and zero-point Energies -1048.357503 Eh
Sum of electronic and thermal Energies -1048.338697 Eh
Sum of electronic and thermal Enthalpies -1048.337752 Eh
Sum of electronic and thermal Free Energies -1048.405237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6955 0.0624 -4.6149 9.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6993 -124.6162 -122.9056 -6.0197 19.7710 -16.4333

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