GENERAL INFO

Title: 000299130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188350
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: -1503.16815170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9017 -0.4968 -1.6572 9.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6992 -185.7061 -182.9115 -20.5736 1.3669 15.3038

JOB |

Energies

Energy Value Units
SCF Done: -1503.16811163 Eh
Zero-point correction 0.335254 Eh
Thermal correction to Energy 0.361133 Eh
Thermal correction to Enthalpy 0.362077 Eh
Thermal correction to Gibbs Free Energy 0.275511 Eh
Sum of electronic and zero-point Energies -1502.832858 Eh
Sum of electronic and thermal Energies -1502.806979 Eh
Sum of electronic and thermal Enthalpies -1502.806035 Eh
Sum of electronic and thermal Free Energies -1502.892601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8462 0.0318 -1.9953 9.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6751 -184.0202 -182.5570 -19.6239 -0.5440 -14.4243

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