GENERAL INFO

Title: 000242749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FNO2
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: -731.745415094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2999 -3.1071 -0.4647 4.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2234 -83.1667 -90.1188 -3.4412 0.2223 0.0760

JOB |

Energies

Energy Value Units
SCF Done: -731.745414262 Eh
Zero-point correction 0.231097 Eh
Thermal correction to Energy 0.246592 Eh
Thermal correction to Enthalpy 0.247536 Eh
Thermal correction to Gibbs Free Energy 0.187568 Eh
Sum of electronic and zero-point Energies -731.514317 Eh
Sum of electronic and thermal Energies -731.498822 Eh
Sum of electronic and thermal Enthalpies -731.497878 Eh
Sum of electronic and thermal Free Energies -731.557847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2936 3.1282 0.3553 4.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8009 -83.4667 -90.1580 3.9166 0.1670 0.3210

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