GENERAL INFO

Title: 000274288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13FN2O
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: -824.853508301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7528 -4.9029 -0.0021 5.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2075 -89.8139 -111.2251 -0.2850 -0.0083 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -824.853499845 Eh
Zero-point correction 0.240267 Eh
Thermal correction to Energy 0.256237 Eh
Thermal correction to Enthalpy 0.257181 Eh
Thermal correction to Gibbs Free Energy 0.195192 Eh
Sum of electronic and zero-point Energies -824.613233 Eh
Sum of electronic and thermal Energies -824.597263 Eh
Sum of electronic and thermal Enthalpies -824.596319 Eh
Sum of electronic and thermal Free Energies -824.658308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7785 4.8884 -0.0010 5.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0534 -90.0933 -111.2249 -0.0938 0.0080 -0.0027

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