GENERAL INFO

Title: 000295359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18F2N4O2
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: -1378.55039060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7865 0.1000 -0.0042 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8511 -150.8611 -176.2514 9.0722 0.0376 -0.1100

JOB |

Energies

Energy Value Units
SCF Done: -1378.55037633 Eh
Zero-point correction 0.354868 Eh
Thermal correction to Energy 0.380791 Eh
Thermal correction to Enthalpy 0.381735 Eh
Thermal correction to Gibbs Free Energy 0.295284 Eh
Sum of electronic and zero-point Energies -1378.195508 Eh
Sum of electronic and thermal Energies -1378.169586 Eh
Sum of electronic and thermal Enthalpies -1378.168641 Eh
Sum of electronic and thermal Free Energies -1378.255093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7873 0.0735 0.0021 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8198 -151.0355 -176.2513 -8.9188 -0.0059 0.0049

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