GENERAL INFO

Title: 000242743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12FNO2
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: -692.488393467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2589 -3.1831 -0.0003 4.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7335 -77.3091 -83.7605 -1.9185 -0.0031 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -692.488388106 Eh
Zero-point correction 0.203799 Eh
Thermal correction to Energy 0.217880 Eh
Thermal correction to Enthalpy 0.218825 Eh
Thermal correction to Gibbs Free Energy 0.161934 Eh
Sum of electronic and zero-point Energies -692.284589 Eh
Sum of electronic and thermal Energies -692.270508 Eh
Sum of electronic and thermal Enthalpies -692.269564 Eh
Sum of electronic and thermal Free Energies -692.326454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2875 3.1536 -0.0003 4.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5633 -77.4232 -83.7603 -2.3461 0.0032 -0.0006

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