GENERAL INFO

Title: 000266213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18FN7O6
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: -1667.31589883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 -3.9828 -5.7880 7.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1438 -172.0441 -201.2857 59.1101 20.5246 5.8391

JOB |

Energies

Energy Value Units
SCF Done: -1667.31587680 Eh
Zero-point correction 0.370366 Eh
Thermal correction to Energy 0.401201 Eh
Thermal correction to Enthalpy 0.402145 Eh
Thermal correction to Gibbs Free Energy 0.300900 Eh
Sum of electronic and zero-point Energies -1666.945511 Eh
Sum of electronic and thermal Energies -1666.914676 Eh
Sum of electronic and thermal Enthalpies -1666.913731 Eh
Sum of electronic and thermal Free Energies -1667.014977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 4.1982 5.5584 7.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6261 -170.9385 -199.9851 -60.3866 -19.6954 6.8521

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