GENERAL INFO

Title: 000211903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8FNO2
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: -613.951101223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5097 -1.0914 -0.2768 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4675 -77.5876 -65.4039 3.3104 -3.6213 3.7757

JOB |

Energies

Energy Value Units
SCF Done: -613.951131801 Eh
Zero-point correction 0.147134 Eh
Thermal correction to Energy 0.158465 Eh
Thermal correction to Enthalpy 0.159409 Eh
Thermal correction to Gibbs Free Energy 0.107398 Eh
Sum of electronic and zero-point Energies -613.803998 Eh
Sum of electronic and thermal Energies -613.792667 Eh
Sum of electronic and thermal Enthalpies -613.791723 Eh
Sum of electronic and thermal Free Energies -613.843734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4525 -1.2433 -0.0597 2.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2069 -75.1555 -67.1818 3.2614 -4.3370 5.6004

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