GENERAL INFO

Title: 000284794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14FNO2
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: -883.932541413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5035 0.8961 -1.0474 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9709 -103.3817 -110.4061 3.5252 7.1247 -0.7101

JOB |

Energies

Energy Value Units
SCF Done: -883.932553367 Eh
Zero-point correction 0.256708 Eh
Thermal correction to Energy 0.273223 Eh
Thermal correction to Enthalpy 0.274167 Eh
Thermal correction to Gibbs Free Energy 0.212315 Eh
Sum of electronic and zero-point Energies -883.675845 Eh
Sum of electronic and thermal Energies -883.659330 Eh
Sum of electronic and thermal Enthalpies -883.658386 Eh
Sum of electronic and thermal Free Energies -883.720238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5181 -0.9182 -0.9919 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6603 -103.3565 -110.7145 3.6325 -7.2161 0.7024

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