GENERAL INFO

Title: 000295592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16FN3O
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: -957.375514081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1554 5.1865 -3.9346 8.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5888 -118.3095 -122.7332 -2.0347 2.6159 -4.0478

JOB |

Energies

Energy Value Units
SCF Done: -957.375480802 Eh
Zero-point correction 0.287588 Eh
Thermal correction to Energy 0.306871 Eh
Thermal correction to Enthalpy 0.307815 Eh
Thermal correction to Gibbs Free Energy 0.236732 Eh
Sum of electronic and zero-point Energies -957.087893 Eh
Sum of electronic and thermal Energies -957.068610 Eh
Sum of electronic and thermal Enthalpies -957.067666 Eh
Sum of electronic and thermal Free Energies -957.138748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0250 6.6024 -0.3516 8.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5848 -115.1582 -125.1644 -3.3344 0.9163 0.5479

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