GENERAL INFO

Title: 000263349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H15FN4O4
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: -1503.16222878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4632 -0.0110 -0.2861 10.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8239 -184.9153 -182.2420 -6.5772 4.1229 1.0030

JOB |

Energies

Energy Value Units
SCF Done: -1503.16227897 Eh
Zero-point correction 0.335273 Eh
Thermal correction to Energy 0.361136 Eh
Thermal correction to Enthalpy 0.362080 Eh
Thermal correction to Gibbs Free Energy 0.276092 Eh
Sum of electronic and zero-point Energies -1502.827006 Eh
Sum of electronic and thermal Energies -1502.801143 Eh
Sum of electronic and thermal Enthalpies -1502.800198 Eh
Sum of electronic and thermal Free Energies -1502.886187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3845 -0.9603 0.8979 10.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7578 -184.0498 -181.8102 4.9397 -1.0551 0.0454

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