GENERAL INFO

Title: 000211861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14F2N2O4
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: -1226.71316998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5654 1.5804 -0.5458 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3729 -144.5727 -134.0776 -0.6995 10.0649 2.4785

JOB |

Energies

Energy Value Units
SCF Done: -1226.71313945 Eh
Zero-point correction 0.276729 Eh
Thermal correction to Energy 0.298633 Eh
Thermal correction to Enthalpy 0.299577 Eh
Thermal correction to Gibbs Free Energy 0.219855 Eh
Sum of electronic and zero-point Energies -1226.436411 Eh
Sum of electronic and thermal Energies -1226.414507 Eh
Sum of electronic and thermal Enthalpies -1226.413563 Eh
Sum of electronic and thermal Free Energies -1226.493285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4346 3.8760 0.5445 3.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2244 -139.5547 -134.4867 2.3560 7.4394 7.3275

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