GENERAL INFO

Title: 000265064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166917
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: -906.798017846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2289 1.9044 -0.0015 4.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7827 -107.9337 -111.2147 13.0092 -0.0127 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -906.798020537 Eh
Zero-point correction 0.221502 Eh
Thermal correction to Energy 0.236621 Eh
Thermal correction to Enthalpy 0.237565 Eh
Thermal correction to Gibbs Free Energy 0.178838 Eh
Sum of electronic and zero-point Energies -906.576519 Eh
Sum of electronic and thermal Energies -906.561400 Eh
Sum of electronic and thermal Enthalpies -906.560456 Eh
Sum of electronic and thermal Free Energies -906.619183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2346 1.8916 0.0002 4.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3082 -108.0107 -111.2147 12.8540 0.0009 -0.0001

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