GENERAL INFO

Title: 000287767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13FN2O
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: -862.835197645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9918 2.7463 0.5612 5.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7948 -113.7290 -109.1953 -7.6302 -2.1441 6.4306

JOB |

Energies

Energy Value Units
SCF Done: -862.835232555 Eh
Zero-point correction 0.243949 Eh
Thermal correction to Energy 0.260505 Eh
Thermal correction to Enthalpy 0.261449 Eh
Thermal correction to Gibbs Free Energy 0.198377 Eh
Sum of electronic and zero-point Energies -862.591283 Eh
Sum of electronic and thermal Energies -862.574728 Eh
Sum of electronic and thermal Enthalpies -862.573784 Eh
Sum of electronic and thermal Free Energies -862.636856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1124 -1.5840 -2.0327 5.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5022 -116.1762 -108.1029 3.7254 6.6925 -4.1737

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