GENERAL INFO

Title: 000245498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11F2NO
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: -906.798731420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3054 1.9194 -0.0026 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6421 -107.0569 -111.1846 5.1125 -0.0074 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -906.798733574 Eh
Zero-point correction 0.221472 Eh
Thermal correction to Energy 0.236556 Eh
Thermal correction to Enthalpy 0.237500 Eh
Thermal correction to Gibbs Free Energy 0.178898 Eh
Sum of electronic and zero-point Energies -906.577261 Eh
Sum of electronic and thermal Energies -906.562178 Eh
Sum of electronic and thermal Enthalpies -906.561234 Eh
Sum of electronic and thermal Free Energies -906.619835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3115 1.9121 0.0000 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0514 -107.0442 -111.1846 4.9557 -0.0004 -0.0001

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